4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine

C29H38FN8O4P — CID 164820900

IUPAC4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c([N+](=O)[O-])cc1Nc1ncc(F)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C29H38FN8O4P/c1-35-13-15-36(16-14-35)20-9-11-37(12-10-20)24-18-26(42-2)23(17-25(24)38(39)40)33-29-31-19-21(30)28(34-29)32-22-7-5-6-8-27(22)43(3,4)41/h5-8,17-20H,9-16H2,1-4H3,(H2,31,32,33,34)
InChIKeyXMHSNMRKILSYOE-UHFFFAOYSA-N
MW612.65 g/mol
LogP4.48
Rot. Bonds9

About 4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine

4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine (PubChem CID 164820900) has the molecular formula C29H38FN8O4P and a molecular weight of 612.65 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine
PubChem CID164820900
Molecular FormulaC29H38FN8O4P
Molecular Weight612.65 g/mol
Exact Mass612.27
IUPAC Name4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)c([N+](=O)[O-])cc1Nc1ncc(F)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C29H38FN8O4P/c1-35-13-15-36(16-14-35)20-9-11-37(12-10-20)24-18-26(42-2)23(17-25(24)38(39)40)33-29-31-19-21(30)28(34-29)32-22-7-5-6-8-27(22)43(3,4)41/h5-8,17-20H,9-16H2,1-4H3,(H2,31,32,33,34)
InChIKeyXMHSNMRKILSYOE-UHFFFAOYSA-N
XLogP4.48
TPSA129.00 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.65
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-chloro-2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 163733163
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 168750523
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-propan-2-yloxyphenyl]pyrimidine-2,4-diamine
CID 175205729
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303331
4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine
CID 156725993
tert-butyl 4-[1-[2-acetyl-4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-5-methoxyphenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 167273696
tert-butyl 4-[1-[4-[[5-bromo-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856559
tert-butyl 4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-nitrophenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 176856640
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 175205734
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-methylphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 90656912
5-bromo-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155239883
5-bromo-4-N-[2-dimethylphosphoryl-4-(furan-2-yl)phenyl]-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-propylphenyl]pyrimidine-2,4-diamine
CID 166504252

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine (CID 164820900) is 4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)c([N+](=O)[O-])cc1Nc1ncc(F)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of 4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine?
The InChIKey is XMHSNMRKILSYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN8O4P/c1-35-13-15-36(16-14-35)20-9-11-37(12-10-20)24-18-26(42-2)23(17-25(24)38(39)40)33-29-31-19-21(30)28(34-29)32-22-7-5-6-8-27(22)43(3,4)41/h5-8,17-20H,9-16H2,1-4H3,(H2,31,32,33,34).
What are the key properties of 4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine?
4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine has a molecular weight of 612.65 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-dimethylphosphorylphenyl)-5-fluoro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-5-nitrophenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 164820900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).