3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide

C98H129N37O10 — CID 157321199

IUPAC3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](N(C)c2cnc(C(N)=O)c(Nc3ccn(C)c3)n2)C1.C=CC(=O)N1CCC[C@@H](N(C)c2nnc(C(N)=O)c(Nc3ccn(C)c3)n2)C1.C=CC(=O)N1CCC[C@@H](Nc2cnc(C(N)=O)c(Nc3ccn(C)c3)n2)[C@H]1C.C=CC(=O)N1CCC[C@@H](Nc2nnc(C(N)=O)c(Nc3ccn(C)c3)n2)[C@H]1C.C=CC(=O)N1CC[C@@H](Nc2cnc(C(N)=O)c(Nc3ccc(C4CCN(C)CC4)cc3)n2)C1
InChIInChI=1S/C24H31N7O2.2C19H25N7O2.2C18H24N8O2/c1-3-21(32)31-13-10-19(15-31)27-20-14-26-22(23(25)33)24(29-20)28-18-6-4-16(5-7-18)17-8-11-30(2)12-9-17;1-4-16(27)26-8-5-6-14(12-26)25(3)15-10-21-17(18(20)28)19(23-15)22-13-7-9-24(2)11-13;1-4-16(27)26-8-5-6-14(12(26)2)23-15-10-21-17(18(20)28)19(24-15)22-13-7-9-25(3)11-13;1-4-14(27)26-8-5-6-13(11-26)25(3)18-21-17(15(16(19)28)22-23-18)20-12-7-9-24(2)10-12;1-4-14(27)26-8-5-6-13(11(26)2)21-18-22-17(15(16(19)28)23-24-18)20-12-7-9-25(3)10-12/h3-7,14,17,19H,1,8-13,15H2,2H3,(H2,25,33)(H2,27,28,29);4,7,9-11,14H,1,5-6,8,12H2,2-3H3,(H2,20,28)(H,22,23);4,7,9-12,14H,1,5-6,8H2,2-3H3,(H2,20,28)(H2,22,23,24);4,7,9-10,13H,1,5-6,8,11H2,2-3H3,(H2,19,28)(H,20,21,23);4,7,9-11,13H,1,5-6,8H2,2-3H3,(H2,19,28)(H2,20,21,22,24)/t19-;14-;12-,14-;13-;11-,13-/m11111/s1
InChIKeyBEEMQNPAGDOTHT-XXVZJHTMSA-N
MW1985.36 g/mol
LogP6.93
Rot. Bonds31

About 3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide

3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 157321199) has the molecular formula C98H129N37O10 and a molecular weight of 1985.36 g/mol. Its IUPAC name is 3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID157321199
Molecular FormulaC98H129N37O10
Molecular Weight1985.36 g/mol
Exact Mass1984.07
IUPAC Name3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](N(C)c2cnc(C(N)=O)c(Nc3ccn(C)c3)n2)C1.C=CC(=O)N1CCC[C@@H](N(C)c2nnc(C(N)=O)c(Nc3ccn(C)c3)n2)C1.C=CC(=O)N1CCC[C@@H](Nc2cnc(C(N)=O)c(Nc3ccn(C)c3)n2)[C@H]1C.C=CC(=O)N1CCC[C@@H](Nc2nnc(C(N)=O)c(Nc3ccn(C)c3)n2)[C@H]1C.C=CC(=O)N1CC[C@@H](Nc2cnc(C(N)=O)c(Nc3ccc(C4CCN(C)CC4)cc3)n2)C1
InChIInChI=1S/C24H31N7O2.2C19H25N7O2.2C18H24N8O2/c1-3-21(32)31-13-10-19(15-31)27-20-14-26-22(23(25)33)24(29-20)28-18-6-4-16(5-7-18)17-8-11-30(2)12-9-17;1-4-16(27)26-8-5-6-14(12-26)25(3)15-10-21-17(18(20)28)19(23-15)22-13-7-9-24(2)11-13;1-4-16(27)26-8-5-6-14(12(26)2)23-15-10-21-17(18(20)28)19(24-15)22-13-7-9-25(3)11-13;1-4-14(27)26-8-5-6-13(11-26)25(3)18-21-17(15(16(19)28)22-23-18)20-12-7-9-24(2)10-12;1-4-14(27)26-8-5-6-13(11(26)2)21-18-22-17(15(16(19)28)23-24-18)20-12-7-9-25(3)10-12/h3-7,14,17,19H,1,8-13,15H2,2H3,(H2,25,33)(H2,27,28,29);4,7,9-11,14H,1,5-6,8,12H2,2-3H3,(H2,20,28)(H,22,23);4,7,9-12,14H,1,5-6,8H2,2-3H3,(H2,20,28)(H2,22,23,24);4,7,9-10,13H,1,5-6,8,11H2,2-3H3,(H2,19,28)(H,20,21,23);4,7,9-11,13H,1,5-6,8H2,2-3H3,(H2,19,28)(H2,20,21,22,24)/t19-;14-;12-,14-;13-;11-,13-/m11111/s1
InChIKeyBEEMQNPAGDOTHT-XXVZJHTMSA-N
XLogP6.93
TPSA597.36 Ų
H-Bond Donors13
H-Bond Acceptors37
Rotatable Bonds31
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001985.36
LogP ≤ 56.93
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide (CID 157321199) is 3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide is C=CC(=O)N1CCC[C@@H](N(C)c2cnc(C(N)=O)c(Nc3ccn(C)c3)n2)C1.C=CC(=O)N1CCC[C@@H](N(C)c2nnc(C(N)=O)c(Nc3ccn(C)c3)n2)C1.C=CC(=O)N1CCC[C@@H](Nc2cnc(C(N)=O)c(Nc3ccn(C)c3)n2)[C@H]1C.C=CC(=O)N1CCC[C@@H](Nc2nnc(C(N)=O)c(Nc3ccn(C)c3)n2)[C@H]1C.C=CC(=O)N1CC[C@@H](Nc2cnc(C(N)=O)c(Nc3ccc(C4CCN(C)CC4)cc3)n2)C1.
What is the InChIKey of 3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is BEEMQNPAGDOTHT-XXVZJHTMSA-N. The full InChI is InChI=1S/C24H31N7O2.2C19H25N7O2.2C18H24N8O2/c1-3-21(32)31-13-10-19(15-31)27-20-14-26-22(23(25)33)24(29-20)28-18-6-4-16(5-7-18)17-8-11-30(2)12-9-17;1-4-16(27)26-8-5-6-14(12-26)25(3)15-10-21-17(18(20)28)19(23-15)22-13-7-9-24(2)11-13;1-4-16(27)26-8-5-6-14(12(26)2)23-15-10-21-17(18(20)28)19(24-15)22-13-7-9-25(3)11-13;1-4-14(27)26-8-5-6-13(11-26)25(3)18-21-17(15(16(19)28)22-23-18)20-12-7-9-24(2)10-12;1-4-14(27)26-8-5-6-13(11(26)2)21-18-22-17(15(16(19)28)23-24-18)20-12-7-9-25(3)10-12/h3-7,14,17,19H,1,8-13,15H2,2H3,(H2,25,33)(H2,27,28,29);4,7,9-11,14H,1,5-6,8,12H2,2-3H3,(H2,20,28)(H,22,23);4,7,9-12,14H,1,5-6,8H2,2-3H3,(H2,20,28)(H2,22,23,24);4,7,9-10,13H,1,5-6,8,11H2,2-3H3,(H2,19,28)(H,20,21,23);4,7,9-11,13H,1,5-6,8H2,2-3H3,(H2,19,28)(H2,20,21,22,24)/t19-;14-;12-,14-;13-;11-,13-/m11111/s1.
What are the key properties of 3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 1985.36 g/mol, XLogP of 6.93, 31 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylpiperidin-4-yl)anilino]-5-[[(3R)-1-prop-2-enoylpyrrolidin-3-yl]amino]pyrazine-2-carboxamide;5-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[(1-methylpyrrol-3-yl)amino]pyrazine-2-carboxamide;3-[[(2R,3R)-2-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide;3-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-5-[(1-methylpyrrol-3-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 157321199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).