1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide

C47H53Cl2FN10O6P2S — CID 147721273

IUPAC1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCOc1cc(N2CCC(C(=O)N(C)c3nc(Nc4ccc(P(C)(C)=O)cc4F)nc(Nc4ccccc4S(=O)(=O)C(C)C)c3Cl)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C47H53Cl2FN10O6P2S/c1-28(2)69(64,65)40-16-12-10-14-37(40)53-43-41(49)44(58-47(57-43)54-34-20-18-31(26-33(34)50)67(5,6)62)59(3)45(61)29-21-23-60(24-22-29)30-17-19-35(38(25-30)66-4)55-46-51-27-32(48)42(56-46)52-36-13-9-11-15-39(36)68(7,8)63/h9-20,25-29H,21-24H2,1-8H3,(H2,51,52,55,56)(H2,53,54,57,58)
InChIKeyGWPVFJQNDSRPJK-UHFFFAOYSA-N
MW1037.92 g/mol
LogP10.25
Rot. Bonds16

About 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide

1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide (PubChem CID 147721273) has the molecular formula C47H53Cl2FN10O6P2S and a molecular weight of 1037.92 g/mol. Its IUPAC name is 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
PubChem CID147721273
Molecular FormulaC47H53Cl2FN10O6P2S
Molecular Weight1037.92 g/mol
Exact Mass1036.27
IUPAC Name1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide
SMILESCOc1cc(N2CCC(C(=O)N(C)c3nc(Nc4ccc(P(C)(C)=O)cc4F)nc(Nc4ccccc4S(=O)(=O)C(C)C)c3Cl)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C47H53Cl2FN10O6P2S/c1-28(2)69(64,65)40-16-12-10-14-37(40)53-43-41(49)44(58-47(57-43)54-34-20-18-31(26-33(34)50)67(5,6)62)59(3)45(61)29-21-23-60(24-22-29)30-17-19-35(38(25-30)66-4)55-46-51-27-32(48)42(56-46)52-36-13-9-11-15-39(36)68(7,8)63/h9-20,25-29H,21-24H2,1-8H3,(H2,51,52,55,56)(H2,53,54,57,58)
InChIKeyGWPVFJQNDSRPJK-UHFFFAOYSA-N
XLogP10.25
TPSA200.74 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001037.92
LogP ≤ 510.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide (CID 147721273) is 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide is COc1cc(N2CCC(C(=O)N(C)c3nc(Nc4ccc(P(C)(C)=O)cc4F)nc(Nc4ccccc4S(=O)(=O)C(C)C)c3Cl)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?
The InChIKey is GWPVFJQNDSRPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H53Cl2FN10O6P2S/c1-28(2)69(64,65)40-16-12-10-14-37(40)53-43-41(49)44(58-47(57-43)54-34-20-18-31(26-33(34)50)67(5,6)62)59(3)45(61)29-21-23-60(24-22-29)30-17-19-35(38(25-30)66-4)55-46-51-27-32(48)42(56-46)52-36-13-9-11-15-39(36)68(7,8)63/h9-20,25-29H,21-24H2,1-8H3,(H2,51,52,55,56)(H2,53,54,57,58).
What are the key properties of 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide?
1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide has a molecular weight of 1037.92 g/mol, XLogP of 10.25, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-N-[5-chloro-2-(4-dimethylphosphoryl-2-fluoroanilino)-6-(2-propan-2-ylsulfonylanilino)pyrimidin-4-yl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 147721273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).