6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one — IUPAC name, SMILES, InChIKey & properties

Name: 6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one

6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 162031011) has the molecular formula C96H101F5N27O7S2+ and a molecular weight of 1904.17 g/mol. Its IUPAC name is 6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name	6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
PubChem CID	162031011
Molecular Formula	C96H101F5N27O7S2+
Molecular Weight	1904.17 g/mol
Exact Mass	1902.77
IUPAC Name	6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
SMILES	C[n+]1nc(-c2ccc(-c3cc4cnc(Nc5ccc(OC6CCNCC6)cc5)nc4n(Cc4ccccc4C(F)(F)F)c3=O)c(F)c2)n[nH]1.Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(C(C)C)c2=O)c(-c2nccs2)c1.Cc1nn(C2=NNNN2C)c(C)c1-c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(C2CCC(S(C)(=O)=O)CC2)c1=O
InChI	InChI=1S/C34H29F4N9O2.C32H41N11O4S.C30H30FN7OS/c1-46-44-30(43-45-46)20-6-11-26(29(35)17-20)27-16-22-18-40-33(41-23-7-9-24(10-8-23)49-25-12-14-39-15-13-25)42-31(22)47(32(27)48)19-21-4-2-3-5-28(21)34(36,37)38;1-19-28(20(2)43(37-19)32-36-38-39-41(32)4)27-16-21-17-33-31(34-22-6-10-24(11-7-22)47-25-14-15-40(3)18-25)35-29(21)42(30(27)44)23-8-12-26(13-9-23)48(5,45)46;1-18(2)38-27-20(15-24(29(38)39)22-6-4-19(3)14-23(22)28-33-10-13-40-28)17-34-30(36-27)35-21-5-7-26(25(31)16-21)37-11-8-32-9-12-37/h2-11,16-18,25,39H,12-15,19H2,1H3,(H,40,41,42,44,48);6-7,10-11,16-17,23,25-26,38-39H,8-9,12-15,18H2,1-5H3,(H,33,34,35);4-7,10,13-18,32H,8-9,11-12H2,1-3H3,(H,34,35,36)/p+1
InChIKey	QMXZSMVKOITXTN-UHFFFAOYSA-O
XLogP	13.61
TPSA	378.39 Å²
H-Bond Donors	8
H-Bond Acceptors	33
Rotatable Bonds	21
Heavy Atoms	137
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1904.17
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one (CID 162031011) is 6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is C[n+]1nc(-c2ccc(-c3cc4cnc(Nc5ccc(OC6CCNCC6)cc5)nc4n(Cc4ccccc4C(F)(F)F)c3=O)c(F)c2)n[nH]1.Cc1ccc(-c2cc3cnc(Nc4ccc(N5CCNCC5)c(F)c4)nc3n(C(C)C)c2=O)c(-c2nccs2)c1.Cc1nn(C2=NNNN2C)c(C)c1-c1cc2cnc(Nc3ccc(OC4CCN(C)C4)cc3)nc2n(C2CCC(S(C)(=O)=O)CC2)c1=O.

What is the InChIKey of 6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is QMXZSMVKOITXTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H29F4N9O2.C32H41N11O4S.C30H30FN7OS/c1-46-44-30(43-45-46)20-6-11-26(29(35)17-20)27-16-22-18-40-33(41-23-7-9-24(10-8-23)49-25-12-14-39-15-13-25)42-31(22)47(32(27)48)19-21-4-2-3-5-28(21)34(36,37)38;1-19-28(20(2)43(37-19)32-36-38-39-41(32)4)27-16-21-17-33-31(34-22-6-10-24(11-7-22)47-25-14-15-40(3)18-25)35-29(21)42(30(27)44)23-8-12-26(13-9-23)48(5,45)46;1-18(2)38-27-20(15-24(29(38)39)22-6-4-19(3)14-23(22)28-33-10-13-40-28)17-34-30(36-27)35-21-5-7-26(25(31)16-21)37-11-8-32-9-12-37/h2-11,16-18,25,39H,12-15,19H2,1H3,(H,40,41,42,44,48);6-7,10-11,16-17,23,25-26,38-39H,8-9,12-15,18H2,1-5H3,(H,33,34,35);4-7,10,13-18,32H,8-9,11-12H2,1-3H3,(H,34,35,36)/p+1.

What are the key properties of 6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one?

Where does this data come from?

All data for 6-[3,5-dimethyl-1-(1-methyl-2,3-dihydrotetrazol-5-yl)pyrazol-4-yl]-2-[4-(1-methylpyrrolidin-3-yl)oxyanilino]-8-(4-methylsulfonylcyclohexyl)pyrido[2,3-d]pyrimidin-7-one;6-[2-fluoro-4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]-2-(4-piperidin-4-yloxyanilino)-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one;2-(3-fluoro-4-piperazin-1-ylanilino)-6-[4-methyl-2-(1,3-thiazol-2-yl)phenyl]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 162031011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).