5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine

C28H35ClN7O5P — CID 90066085

IUPAC5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C28H35ClN7O5P/c1-40-25-17-23(35-10-8-19(9-11-35)34-12-14-41-15-13-34)24(36(37)38)16-22(25)32-28-30-18-20(29)27(33-28)31-21-6-4-5-7-26(21)42(2,3)39/h4-7,16-19H,8-15H2,1-3H3,(H2,30,31,32,33)
InChIKeyONVNEAVRPZGTGT-UHFFFAOYSA-N
MW616.06 g/mol
LogP5.08
Rot. Bonds9

About 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine

5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine (PubChem CID 90066085) has the molecular formula C28H35ClN7O5P and a molecular weight of 616.06 g/mol. Its IUPAC name is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine
PubChem CID90066085
Molecular FormulaC28H35ClN7O5P
Molecular Weight616.06 g/mol
Exact Mass615.21
IUPAC Name5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC(N3CCOCC3)CC2)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C28H35ClN7O5P/c1-40-25-17-23(35-10-8-19(9-11-35)34-12-14-41-15-13-34)24(36(37)38)16-22(25)32-28-30-18-20(29)27(33-28)31-21-6-4-5-7-26(21)42(2,3)39/h4-7,16-19H,8-15H2,1-3H3,(H2,30,31,32,33)
InChIKeyONVNEAVRPZGTGT-UHFFFAOYSA-N
XLogP5.08
TPSA134.99 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.06
LogP ≤ 55.08
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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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine (CID 90066085) is 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC(N3CCOCC3)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-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine?
The InChIKey is ONVNEAVRPZGTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN7O5P/c1-40-25-17-23(35-10-8-19(9-11-35)34-12-14-41-15-13-34)24(36(37)38)16-22(25)32-28-30-18-20(29)27(33-28)31-21-6-4-5-7-26(21)42(2,3)39/h4-7,16-19H,8-15H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine has a molecular weight of 616.06 g/mol, XLogP of 5.08, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)-5-nitrophenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 90066085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).