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

C29H37ClN7O4P — CID 163733163

IUPAC5-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
SMILESCOc1cc(N2CCC3(CC2)CC(N(C)C)C3)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C29H37ClN7O4P/c1-35(2)19-16-29(17-19)10-12-36(13-11-29)23-15-25(41-3)22(14-24(23)37(38)39)33-28-31-18-20(30)27(34-28)32-21-8-6-7-9-26(21)42(4,5)40/h6-9,14-15,18-19H,10-13,16-17H2,1-5H3,(H2,31,32,33,34)
InChIKeyLBISAYNJUXPNKE-UHFFFAOYSA-N
MW614.09 g/mol
LogP6.09
Rot. Bonds9

About 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

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 (PubChem CID 163733163) has the molecular formula C29H37ClN7O4P and a molecular weight of 614.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID163733163
Molecular FormulaC29H37ClN7O4P
Molecular Weight614.09 g/mol
Exact Mass613.23
IUPAC Name5-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
SMILESCOc1cc(N2CCC3(CC2)CC(N(C)C)C3)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C29H37ClN7O4P/c1-35(2)19-16-29(17-19)10-12-36(13-11-29)23-15-25(41-3)22(14-24(23)37(38)39)33-28-31-18-20(30)27(34-28)32-21-8-6-7-9-26(21)42(4,5)40/h6-9,14-15,18-19H,10-13,16-17H2,1-5H3,(H2,31,32,33,34)
InChIKeyLBISAYNJUXPNKE-UHFFFAOYSA-N
XLogP6.09
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 ≤ 56.09
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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Related Compounds

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-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-2-N-[4-[3-(dimethylamino)prop-1-ynyl]-2-methoxy-5-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 118147719
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
1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one
CID 167272762
tert-butyl N-[3-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]pyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate
CID 163289080
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-(6-methoxy-1,1,2-trimethyl-3,4-dihydroisoquinolin-7-yl)pyrimidine-2,4-diamine
CID 153297159
5-chloro-2-N-[6-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-3-pyridinyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 155141702
5-chloro-2-N-[8-(dimethylamino)-3-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 134564287
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide
CID 118129114
deuterioethane;2-N-[4-[2-(dimethylamino)-7-azaspiro[3.5]nonan-7-yl]-3-nitrophenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine;7-[4-[[4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-nitrophenyl]-7-azaspiro[3.5]nonan-2-one;N-methylmethanamine
CID 165067981
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-3-(2-methoxyethoxy)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
CID 175210555

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(N2CCC3(CC2)CC(N(C)C)C3)c([N+](=O)[O-])cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of 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?
The InChIKey is LBISAYNJUXPNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN7O4P/c1-35(2)19-16-29(17-19)10-12-36(13-11-29)23-15-25(41-3)22(14-24(23)37(38)39)33-28-31-18-20(30)27(34-28)32-21-8-6-7-9-26(21)42(4,5)40/h6-9,14-15,18-19H,10-13,16-17H2,1-5H3,(H2,31,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 614.09 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163733163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).