6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one — IUPAC name, SMILES, InChIKey & properties

Name: 6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one

6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159162344) has the molecular formula C84H79F3N22O10S4 and a molecular weight of 1741.96 g/mol. Its IUPAC name is 6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID	159162344
Molecular Formula	C84H79F3N22O10S4
Molecular Weight	1741.96 g/mol
Exact Mass	1740.52
IUPAC Name	6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one
SMILES	C#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2nccnc2S(=O)CC(F)(F)F)c1=O.CN1CCCC(c2ccc(Nc3ncc4cc(C5CC5)c(=O)n(Cc5nn(C)cc5S(=O)(=O)c5nccs5)c4n3)cc2)C1.O=c1ccc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n1Cc1cnccc1S(=O)(=O)c1ccncc1
InChI	InChI=1S/C30H32N8O3S2.C28H25N7O4S.C26H22F3N7O3S/c1-36-12-3-4-21(16-36)19-7-9-23(10-8-19)33-29-32-15-22-14-24(20-5-6-20)28(39)38(27(22)34-29)17-25-26(18-37(2)35-25)43(40,41)30-31-11-13-42-30;36-26-6-1-19-16-32-28(33-21-2-4-22(5-3-21)39-23-7-11-31-17-23)34-27(19)35(26)18-20-15-30-14-10-25(20)40(37,38)24-8-12-29-13-9-24;1-2-16-11-18-12-33-25(34-19-5-3-17(4-6-19)21-13-30-9-10-39-21)35-22(18)36(24(16)37)14-20-23(32-8-7-31-20)40(38)15-26(27,28)29/h7-11,13-15,18,20-21H,3-6,12,16-17H2,1-2H3,(H,32,33,34);1-6,8-10,12-16,23,31H,7,11,17-18H2,(H,32,33,34);1,3-8,11-12,21,30H,9-10,13-15H2,(H,33,34,35)
InChIKey	KKQMHPQGUBESEX-UHFFFAOYSA-N
XLogP	9.93
TPSA	392.81 Å²
H-Bond Donors	5
H-Bond Acceptors	33
Rotatable Bonds	23
Heavy Atoms	123
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1741.96
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Analyze 6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one (CID 159162344) is 6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2nccnc2S(=O)CC(F)(F)F)c1=O.CN1CCCC(c2ccc(Nc3ncc4cc(C5CC5)c(=O)n(Cc5nn(C)cc5S(=O)(=O)c5nccs5)c4n3)cc2)C1.O=c1ccc2cnc(Nc3ccc(OC4CCNC4)cc3)nc2n1Cc1cnccc1S(=O)(=O)c1ccncc1.

What is the InChIKey of 6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is KKQMHPQGUBESEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N8O3S2.C28H25N7O4S.C26H22F3N7O3S/c1-36-12-3-4-21(16-36)19-7-9-23(10-8-19)33-29-32-15-22-14-24(20-5-6-20)28(39)38(27(22)34-29)17-25-26(18-37(2)35-25)43(40,41)30-31-11-13-42-30;36-26-6-1-19-16-32-28(33-21-2-4-22(5-3-21)39-23-7-11-31-17-23)34-27(19)35(26)18-20-15-30-14-10-25(20)40(37,38)24-8-12-29-13-9-24;1-2-16-11-18-12-33-25(34-19-5-3-17(4-6-19)21-13-30-9-10-39-21)35-22(18)36(24(16)37)14-20-23(32-8-7-31-20)40(38)15-26(27,28)29/h7-11,13-15,18,20-21H,3-6,12,16-17H2,1-2H3,(H,32,33,34);1-6,8-10,12-16,23,31H,7,11,17-18H2,(H,32,33,34);1,3-8,11-12,21,30H,9-10,13-15H2,(H,33,34,35).

What are the key properties of 6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one?

Where does this data come from?

All data for 6-cyclopropyl-2-[4-(1-methylpiperidin-3-yl)anilino]-8-[[1-methyl-4-(1,3-thiazol-2-ylsulfonyl)pyrazol-3-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-ethynyl-2-(4-morpholin-2-ylanilino)-8-[[3-(2,2,2-trifluoroethylsulfinyl)pyrazin-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;8-[(4-pyridin-4-ylsulfonyl-3-pyridinyl)methyl]-2-(4-pyrrolidin-3-yloxyanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159162344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).