5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

C29H37ClN7O4P — CID 90066083

IUPAC5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCCCC3)CC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C29H37ClN7O4P/c1-41-26-18-24(36-15-11-20(12-16-36)35-13-7-4-8-14-35)25(37(38)39)17-23(26)33-29-31-19-21(30)28(34-29)32-22-9-5-6-10-27(22)42(2,3)40/h5-6,9-10,17-20H,4,7-8,11-16H2,1-3H3,(H2,31,32,33,34)
InChIKeyXAPHOWPZIHMNHX-UHFFFAOYSA-N
MW614.09 g/mol
LogP6.24
Rot. Bonds9

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 90066083) has the molecular formula C29H37ClN7O4P and a molecular weight of 614.09 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID90066083
Molecular FormulaC29H37ClN7O4P
Molecular Weight614.09 g/mol
Exact Mass613.23
IUPAC Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCCCC3)CC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C29H37ClN7O4P/c1-41-26-18-24(36-15-11-20(12-16-36)35-13-7-4-8-14-35)25(37(38)39)17-23(26)33-29-31-19-21(30)28(34-29)32-22-9-5-6-10-27(22)42(2,3)40/h5-6,9-10,17-20H,4,7-8,11-16H2,1-3H3,(H2,31,32,33,34)
InChIKeyXAPHOWPZIHMNHX-UHFFFAOYSA-N
XLogP6.24
TPSA125.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.09
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 90066083) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCCCC3)CC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is XAPHOWPZIHMNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN7O4P/c1-41-26-18-24(36-15-11-20(12-16-36)35-13-7-4-8-14-35)25(37(38)39)17-23(26)33-29-31-19-21(30)28(34-29)32-22-9-5-6-10-27(22)42(2,3)40/h5-6,9-10,17-20H,4,7-8,11-16H2,1-3H3,(H2,31,32,33,34).
What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 614.09 g/mol, XLogP of 6.24, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-5-nitro-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90066083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).