8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one

C118H143N33O9 — CID 157049929

IUPAC8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one
SMILESC=CC(=O)N1CC[C@H](n2c(=O)c(-c3ccccc3)nc3cnc(Nc4ccc(N(C)CCN(C)C)c(C)c4)nc32)C1.C=CC(=O)N1CC[C@H](n2c(=O)c(-c3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)C1.C=CC(=O)N1CC[C@H](n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1.Cc1cc(Nc2ncc3nc(C(C)C)c(=O)n([C@H]4CCN(C(=O)/C=C/CN(C)C)C4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C31H43N9O2.C31H34N8O3.C31H36N8O2.C25H30N8O2/c1-21(2)28-30(42)40(24-11-13-39(20-24)27(41)8-7-12-36(4)5)29-25(34-28)19-32-31(35-29)33-23-9-10-26(22(3)18-23)38-16-14-37(6)15-17-38;1-4-27(40)38-13-12-23(20-38)39-29-24(34-28(30(39)41)21-8-6-5-7-9-21)19-32-31(35-29)33-22-10-11-25(26(18-22)42-3)37-16-14-36(2)15-17-37;1-6-27(40)38-15-14-24(20-38)39-29-25(34-28(30(39)41)22-10-8-7-9-11-22)19-32-31(35-29)33-23-12-13-26(21(2)18-23)37(5)17-16-36(3)4;1-4-22(34)32-8-7-19(16-32)33-23(35)15-26-20-14-27-25(29-24(20)33)28-18-5-6-21(17(2)13-18)31-11-9-30(3)10-12-31/h7-10,18-19,21,24H,11-17,20H2,1-6H3,(H,32,33,35);4-11,18-19,23H,1,12-17,20H2,2-3H3,(H,32,33,35);6-13,18-19,24H,1,14-17,20H2,2-5H3,(H,32,33,35);4-6,13-15,19H,1,7-12,16H2,2-3H3,(H,27,28,29)/b8-7+;;;/t24-;23-;24-;19-/m0000/s1
InChIKeyAABPGIRIWNCHAQ-KJSIVYHNSA-N
MW2167.66 g/mol
LogP12.13
Rot. Bonds29

About 8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one

8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one (PubChem CID 157049929) has the molecular formula C118H143N33O9 and a molecular weight of 2167.66 g/mol. Its IUPAC name is 8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one.

Molecular Properties

Compound Name8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one
PubChem CID157049929
Molecular FormulaC118H143N33O9
Molecular Weight2167.66 g/mol
Exact Mass2166.17
IUPAC Name8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one
SMILESC=CC(=O)N1CC[C@H](n2c(=O)c(-c3ccccc3)nc3cnc(Nc4ccc(N(C)CCN(C)C)c(C)c4)nc32)C1.C=CC(=O)N1CC[C@H](n2c(=O)c(-c3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)C1.C=CC(=O)N1CC[C@H](n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1.Cc1cc(Nc2ncc3nc(C(C)C)c(=O)n([C@H]4CCN(C(=O)/C=C/CN(C)C)C4)c3n2)ccc1N1CCN(C)CC1
InChIInChI=1S/C31H43N9O2.C31H34N8O3.C31H36N8O2.C25H30N8O2/c1-21(2)28-30(42)40(24-11-13-39(20-24)27(41)8-7-12-36(4)5)29-25(34-28)19-32-31(35-29)33-23-9-10-26(22(3)18-23)38-16-14-37(6)15-17-38;1-4-27(40)38-13-12-23(20-38)39-29-24(34-28(30(39)41)21-8-6-5-7-9-21)19-32-31(35-29)33-22-10-11-25(26(18-22)42-3)37-16-14-36(2)15-17-37;1-6-27(40)38-15-14-24(20-38)39-29-25(34-28(30(39)41)22-10-8-7-9-11-22)19-32-31(35-29)33-23-12-13-26(21(2)18-23)37(5)17-16-36(3)4;1-4-22(34)32-8-7-19(16-32)33-23(35)15-26-20-14-27-25(29-24(20)33)28-18-5-6-21(17(2)13-18)31-11-9-30(3)10-12-31/h7-10,18-19,21,24H,11-17,20H2,1-6H3,(H,32,33,35);4-11,18-19,23H,1,12-17,20H2,2-3H3,(H,32,33,35);6-13,18-19,24H,1,14-17,20H2,2-5H3,(H,32,33,35);4-6,13-15,19H,1,7-12,16H2,2-3H3,(H,27,28,29)/b8-7+;;;/t24-;23-;24-;19-/m0000/s1
InChIKeyAABPGIRIWNCHAQ-KJSIVYHNSA-N
XLogP12.13
TPSA410.43 Ų
H-Bond Donors4
H-Bond Acceptors38
Rotatable Bonds29
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002167.66
LogP ≤ 512.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one?
The IUPAC name of 8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one (CID 157049929) is 8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one.
What is the SMILES notation for 8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one?
The canonical SMILES for 8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one is C=CC(=O)N1CC[C@H](n2c(=O)c(-c3ccccc3)nc3cnc(Nc4ccc(N(C)CCN(C)C)c(C)c4)nc32)C1.C=CC(=O)N1CC[C@H](n2c(=O)c(-c3ccccc3)nc3cnc(Nc4ccc(N5CCN(C)CC5)c(OC)c4)nc32)C1.C=CC(=O)N1CC[C@H](n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1.Cc1cc(Nc2ncc3nc(C(C)C)c(=O)n([C@H]4CCN(C(=O)/C=C/CN(C)C)C4)c3n2)ccc1N1CCN(C)CC1.
What is the InChIKey of 8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one?
The InChIKey is AABPGIRIWNCHAQ-KJSIVYHNSA-N. The full InChI is InChI=1S/C31H43N9O2.C31H34N8O3.C31H36N8O2.C25H30N8O2/c1-21(2)28-30(42)40(24-11-13-39(20-24)27(41)8-7-12-36(4)5)29-25(34-28)19-32-31(35-29)33-23-9-10-26(22(3)18-23)38-16-14-37(6)15-17-38;1-4-27(40)38-13-12-23(20-38)39-29-24(34-28(30(39)41)21-8-6-5-7-9-21)19-32-31(35-29)33-22-10-11-25(26(18-22)42-3)37-16-14-36(2)15-17-37;1-6-27(40)38-15-14-24(20-38)39-29-25(34-28(30(39)41)22-10-8-7-9-11-22)19-32-31(35-29)33-23-12-13-26(21(2)18-23)37(5)17-16-36(3)4;1-4-22(34)32-8-7-19(16-32)33-23(35)15-26-20-14-27-25(29-24(20)33)28-18-5-6-21(17(2)13-18)31-11-9-30(3)10-12-31/h7-10,18-19,21,24H,11-17,20H2,1-6H3,(H,32,33,35);4-11,18-19,23H,1,12-17,20H2,2-3H3,(H,32,33,35);6-13,18-19,24H,1,14-17,20H2,2-5H3,(H,32,33,35);4-6,13-15,19H,1,7-12,16H2,2-3H3,(H,27,28,29)/b8-7+;;;/t24-;23-;24-;19-/m0000/s1.
What are the key properties of 8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one?
8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one has a molecular weight of 2167.66 g/mol, XLogP of 12.13, 29 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-6-propan-2-ylpteridin-7-one;2-[4-[2-(dimethylamino)ethyl-methylamino]-3-methylanilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-6-phenyl-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one;2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]pteridin-7-one is sourced from PubChem (CID 157049929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).