2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

C42H48ClF3N10O5P2 — CID 146369245

IUPAC2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESCOc1cc(P(C)(=O)Cc2nc(Nc3ccc(P(C)(C)=O)cc3)nc(Nc3ccc(N4CCOCC4)cc3)c2C(F)(F)F)ccc1Nc1ncc(Cl)c(NC2CCCC2C(N)=O)n1
InChIInChI=1S/C42H48ClF3N10O5P2/c1-60-35-22-29(16-17-33(35)52-40-48-23-31(43)38(54-40)51-32-7-5-6-30(32)37(47)57)63(4,59)24-34-36(42(44,45)46)39(49-25-8-12-27(13-9-25)56-18-20-61-21-19-56)55-41(53-34)50-26-10-14-28(15-11-26)62(2,3)58/h8-17,22-23,30,32H,5-7,18-21,24H2,1-4H3,(H2,47,57)(H2,48,51,52,54)(H2,49,50,53,55)
InChIKeyMROVPZYHENCAMB-UHFFFAOYSA-N
MW927.31 g/mol
LogP8.15
Rot. Bonds15

About 2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide

2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (PubChem CID 146369245) has the molecular formula C42H48ClF3N10O5P2 and a molecular weight of 927.31 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
PubChem CID146369245
Molecular FormulaC42H48ClF3N10O5P2
Molecular Weight927.31 g/mol
Exact Mass926.29
IUPAC Name2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide
SMILESCOc1cc(P(C)(=O)Cc2nc(Nc3ccc(P(C)(C)=O)cc3)nc(Nc3ccc(N4CCOCC4)cc3)c2C(F)(F)F)ccc1Nc1ncc(Cl)c(NC2CCCC2C(N)=O)n1
InChIInChI=1S/C42H48ClF3N10O5P2/c1-60-35-22-29(16-17-33(35)52-40-48-23-31(43)38(54-40)51-32-7-5-6-30(32)37(47)57)63(4,59)24-34-36(42(44,45)46)39(49-25-8-12-27(13-9-25)56-18-20-61-21-19-56)55-41(53-34)50-26-10-14-28(15-11-26)62(2,3)58/h8-17,22-23,30,32H,5-7,18-21,24H2,1-4H3,(H2,47,57)(H2,48,51,52,54)(H2,49,50,53,55)
InChIKeyMROVPZYHENCAMB-UHFFFAOYSA-N
XLogP8.15
TPSA198.61 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500927.31
LogP ≤ 58.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of 2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide (CID 146369245) is 2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for 2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is COc1cc(P(C)(=O)Cc2nc(Nc3ccc(P(C)(C)=O)cc3)nc(Nc3ccc(N4CCOCC4)cc3)c2C(F)(F)F)ccc1Nc1ncc(Cl)c(NC2CCCC2C(N)=O)n1.
What is the InChIKey of 2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is MROVPZYHENCAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48ClF3N10O5P2/c1-60-35-22-29(16-17-33(35)52-40-48-23-31(43)38(54-40)51-32-7-5-6-30(32)37(47)57)63(4,59)24-34-36(42(44,45)46)39(49-25-8-12-27(13-9-25)56-18-20-61-21-19-56)55-41(53-34)50-26-10-14-28(15-11-26)62(2,3)58/h8-17,22-23,30,32H,5-7,18-21,24H2,1-4H3,(H2,47,57)(H2,48,51,52,54)(H2,49,50,53,55).
What are the key properties of 2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide?
2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 927.31 g/mol, XLogP of 8.15, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-[[2-(4-dimethylphosphorylanilino)-6-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl-methylphosphoryl]-2-methoxyanilino]pyrimidin-4-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 146369245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).