5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide

C25H31N7O4 — CID 118114761

IUPAC5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](N(C)c2cnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIInChI=1S/C25H31N7O4/c1-3-21(33)32-10-4-5-19(16-32)30(2)20-15-27-22(23(26)34)24(29-20)28-18-8-6-17(7-9-18)25(35)31-11-13-36-14-12-31/h3,6-9,15,19H,1,4-5,10-14,16H2,2H3,(H2,26,34)(H,28,29)/t19-/m1/s1
InChIKeyIACPUILVLDGVIT-LJQANCHMSA-N
MW493.57 g/mol
LogP1.40
Rot. Bonds7

About 5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide

5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide (PubChem CID 118114761) has the molecular formula C25H31N7O4 and a molecular weight of 493.57 g/mol. Its IUPAC name is 5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
PubChem CID118114761
Molecular FormulaC25H31N7O4
Molecular Weight493.57 g/mol
Exact Mass493.24
IUPAC Name5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
SMILESC=CC(=O)N1CCC[C@@H](N(C)c2cnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
InChIInChI=1S/C25H31N7O4/c1-3-21(33)32-10-4-5-19(16-32)30(2)20-15-27-22(23(26)34)24(29-20)28-18-8-6-17(7-9-18)25(35)31-11-13-36-14-12-31/h3,6-9,15,19H,1,4-5,10-14,16H2,2H3,(H2,26,34)(H,28,29)/t19-/m1/s1
InChIKeyIACPUILVLDGVIT-LJQANCHMSA-N
XLogP1.40
TPSA133.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[[1-[4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
CID 123844722
5-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]-methylamino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
CID 118114663
5-[[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-3-yl]-methylamino]-3-(4-phenoxyanilino)pyrazine-2-carboxamide
CID 118114889
3-[(3R)-3-(dimethylcarbamoylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 118114736
3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide
CID 144857846
3-[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]amino]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 118114692
3-[3-(4-methoxyanilino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 118143269
5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-[4-(trifluoromethyl)anilino]piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 118143113
5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(4-propoxyanilino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 118143200
tert-butyl 3-[[6-carbamoyl-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazin-3-yl]amino]pyrrolidine-1-carboxylate
CID 118115017
3-[(3R)-3-aminopiperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide;3-[(3R)-3-(cyclopentylamino)piperidin-1-yl]-5-[4-(morpholine-4-carbonyl)anilino]-1,2,4-triazine-6-carboxamide
CID 158254577
5-[4-(morpholine-4-carbonyl)anilino]-3-[(3R)-3-(pyridin-3-ylmethylamino)piperidin-1-yl]-1,2,4-triazine-6-carboxamide
CID 118143279

Frequently Asked Questions

What is the IUPAC name of 5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide?
The IUPAC name of 5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide (CID 118114761) is 5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide.
What is the SMILES notation for 5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide?
The canonical SMILES for 5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide is C=CC(=O)N1CCC[C@@H](N(C)c2cnc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1.
What is the InChIKey of 5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide?
The InChIKey is IACPUILVLDGVIT-LJQANCHMSA-N. The full InChI is InChI=1S/C25H31N7O4/c1-3-21(33)32-10-4-5-19(16-32)30(2)20-15-27-22(23(26)34)24(29-20)28-18-8-6-17(7-9-18)25(35)31-11-13-36-14-12-31/h3,6-9,15,19H,1,4-5,10-14,16H2,2H3,(H2,26,34)(H,28,29)/t19-/m1/s1.
What are the key properties of 5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide?
5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide has a molecular weight of 493.57 g/mol, XLogP of 1.40, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl-[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-3-[4-(morpholine-4-carbonyl)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 118114761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).