6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

C57H60Cl2F3N11O5 — CID 146254414

IUPAC6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(C2=NC(O)N(c3ccc(C=CC(=O)N4CCN(c5nc(=O)n(-c6ccccc6C(C)C)c6nc(-c7cc(OC(F)F)ccc7F)c(Cl)cc56)[C@@H](C)C4)cc3C(C)C)c3nc(N(C)C)c(Cl)cc32)[C@@H](C)C1
InChIInChI=1S/C57H60Cl2F3N11O5/c1-10-47(74)68-21-23-70(33(6)29-68)51-41-28-43(59)54(67(8)9)64-53(41)73(57(77)66-51)46-19-15-35(25-38(46)32(4)5)16-20-48(75)69-22-24-71(34(7)30-69)50-40-27-42(58)49(39-26-36(78-55(61)62)17-18-44(39)60)63-52(40)72(56(76)65-50)45-14-12-11-13-37(45)31(2)3/h10-20,25-28,31-34,55,57,77H,1,21-24,29-30H2,2-9H3/t33-,34-,57?/m0/s1
InChIKeyRPCCKOPMWPZODP-AMPODGAZSA-N
MW1107.08 g/mol
LogP9.85
Rot. Bonds12

About 6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254414) has the molecular formula C57H60Cl2F3N11O5 and a molecular weight of 1107.08 g/mol. Its IUPAC name is 6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254414
Molecular FormulaC57H60Cl2F3N11O5
Molecular Weight1107.08 g/mol
Exact Mass1105.41
IUPAC Name6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(C2=NC(O)N(c3ccc(C=CC(=O)N4CCN(c5nc(=O)n(-c6ccccc6C(C)C)c6nc(-c7cc(OC(F)F)ccc7F)c(Cl)cc56)[C@@H](C)C4)cc3C(C)C)c3nc(N(C)C)c(Cl)cc32)[C@@H](C)C1
InChIInChI=1S/C57H60Cl2F3N11O5/c1-10-47(74)68-21-23-70(33(6)29-68)51-41-28-43(59)54(67(8)9)64-53(41)73(57(77)66-51)46-19-15-35(25-38(46)32(4)5)16-20-48(75)69-22-24-71(34(7)30-69)50-40-27-42(58)49(39-26-36(78-55(61)62)17-18-44(39)60)63-52(40)72(56(76)65-50)45-14-12-11-13-37(45)31(2)3/h10-20,25-28,31-34,55,57,77H,1,21-24,29-30H2,2-9H3/t33-,34-,57?/m0/s1
InChIKeyRPCCKOPMWPZODP-AMPODGAZSA-N
XLogP9.85
TPSA156.07 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.08
LogP ≤ 59.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146254414) is 6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(C2=NC(O)N(c3ccc(C=CC(=O)N4CCN(c5nc(=O)n(-c6ccccc6C(C)C)c6nc(-c7cc(OC(F)F)ccc7F)c(Cl)cc56)[C@@H](C)C4)cc3C(C)C)c3nc(N(C)C)c(Cl)cc32)[C@@H](C)C1.
What is the InChIKey of 6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is RPCCKOPMWPZODP-AMPODGAZSA-N. The full InChI is InChI=1S/C57H60Cl2F3N11O5/c1-10-47(74)68-21-23-70(33(6)29-68)51-41-28-43(59)54(67(8)9)64-53(41)73(57(77)66-51)46-19-15-35(25-38(46)32(4)5)16-20-48(75)69-22-24-71(34(7)30-69)50-40-27-42(58)49(39-26-36(78-55(61)62)17-18-44(39)60)63-52(40)72(56(76)65-50)45-14-12-11-13-37(45)31(2)3/h10-20,25-28,31-34,55,57,77H,1,21-24,29-30H2,2-9H3/t33-,34-,57?/m0/s1.
What are the key properties of 6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1107.08 g/mol, XLogP of 9.85, 12 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(2S)-4-[3-[4-[6-chloro-7-(dimethylamino)-2-hydroxy-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2H-pyrido[2,3-d]pyrimidin-1-yl]-3-propan-2-ylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-7-[5-(difluoromethoxy)-2-fluorophenyl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).