8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one — IUPAC name, SMILES, InChIKey & properties

Name: 8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one

8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 159048131) has the molecular formula C91H86F3N27O10S6 and a molecular weight of 1967.26 g/mol. Its IUPAC name is 8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID	159048131
Molecular Formula	C91H86F3N27O10S6
Molecular Weight	1967.26 g/mol
Exact Mass	1965.53
IUPAC Name	8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILES	CC(F)(F)CS(=O)(=O)n1nccc1Cn1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc21.Cc1ccccc1-c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(Cc2cncn2S(=O)(=O)c2ccncc2)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2nccn2S(=O)(=O)c2nccs2)c1=O
InChI	InChI=1S/C34H32N8O4S.C29H29F2N9O3S2.C28H25FN10O3S3/c1-23-5-3-4-6-30(23)31-17-24-18-37-34(38-25-7-9-27(10-8-25)46-28-13-16-40(2)21-28)39-32(24)41(33(31)43)20-26-19-36-22-42(26)47(44,45)29-11-14-35-15-12-29;1-29(30,31)18-45(42,43)40-23(8-10-35-40)17-39-26-20(13-24(27(39)41)36-22-3-2-9-32-15-22)14-34-28(38-26)37-21-6-4-19(5-7-21)25-16-33-11-12-44-25;1-17-24(34-16-44-17)20-12-18-14-33-27(35-19-2-3-22(21(29)13-19)37-8-4-30-5-9-37)36-25(18)38(26(20)40)15-23-31-6-10-39(23)45(41,42)28-32-7-11-43-28/h3-12,14-15,17-19,22,28H,13,16,20-21H2,1-2H3,(H,37,38,39);2-10,13-15,25,33,36H,11-12,16-18H2,1H3,(H,34,37,38);2-3,6-7,10-14,16,30H,4-5,8-9,15H2,1H3,(H,33,35,36)
InChIKey	JWXKPHRPNDWBDM-UHFFFAOYSA-N
XLogP	12.05
TPSA	438.67 Å²
H-Bond Donors	6
H-Bond Acceptors	40
Rotatable Bonds	27
Heavy Atoms	137
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1967.26
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Analyze 8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 159048131) is 8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is CC(F)(F)CS(=O)(=O)n1nccc1Cn1c(=O)c(Nc2cccnc2)cc2cnc(Nc3ccc(C4CNCCS4)cc3)nc21.Cc1ccccc1-c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(Cc2cncn2S(=O)(=O)c2ccncc2)c1=O.Cc1scnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2nccn2S(=O)(=O)c2nccs2)c1=O.

What is the InChIKey of 8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is JWXKPHRPNDWBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N8O4S.C29H29F2N9O3S2.C28H25FN10O3S3/c1-23-5-3-4-6-30(23)31-17-24-18-37-34(38-25-7-9-27(10-8-25)46-28-13-16-40(2)21-28)39-32(24)41(33(31)43)20-26-19-36-22-42(26)47(44,45)29-11-14-35-15-12-29;1-29(30,31)18-45(42,43)40-23(8-10-35-40)17-39-26-20(13-24(27(39)41)36-22-3-2-9-32-15-22)14-34-28(38-26)37-21-6-4-19(5-7-21)25-16-33-11-12-44-25;1-17-24(34-16-44-17)20-12-18-14-33-27(35-19-2-3-22(21(29)13-19)37-8-4-30-5-9-37)36-25(18)38(26(20)40)15-23-31-6-10-39(23)45(41,42)28-32-7-11-43-28/h3-12,14-15,17-19,22,28H,13,16,20-21H2,1-2H3,(H,37,38,39);2-10,13-15,25,33,36H,11-12,16-18H2,1H3,(H,34,37,38);2-3,6-7,10-14,16,30H,4-5,8-9,15H2,1H3,(H,33,35,36).

What are the key properties of 8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one?

Where does this data come from?

All data for 8-[[2-(2,2-difluoropropylsulfonyl)pyrazol-3-yl]methyl]-6-(pyridin-3-ylamino)-2-(4-thiomorpholin-2-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-(5-methyl-1,3-thiazol-4-yl)-8-[[1-(1,3-thiazol-2-ylsulfonyl)imidazol-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one;6-(2-methylphenyl)-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-[(3-pyridin-4-ylsulfonylimidazol-4-yl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 159048131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).