5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine

C35H45ClN7O2P — CID 146622298

IUPAC5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC3(CC2)CN(CCN(C)C)C3)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1
InChIInChI=1S/C35H45ClN7O2P/c1-24-19-29(31(45-4)20-30(24)43-15-13-35(14-16-43)22-42(23-35)18-17-41(2)3)39-34-37-21-27(36)33(40-34)38-28-12-11-25-9-7-8-10-26(25)32(28)46(5,6)44/h7-12,19-21H,13-18,22-23H2,1-6H3,(H2,37,38,39,40)
InChIKeyPEGCOIHTKUUCJX-UHFFFAOYSA-N
MW662.22 g/mol
LogP6.80
Rot. Bonds10

About 5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine (PubChem CID 146622298) has the molecular formula C35H45ClN7O2P and a molecular weight of 662.22 g/mol. Its IUPAC name is 5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine
PubChem CID146622298
Molecular FormulaC35H45ClN7O2P
Molecular Weight662.22 g/mol
Exact Mass661.31
IUPAC Name5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC3(CC2)CN(CCN(C)C)C3)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1
InChIInChI=1S/C35H45ClN7O2P/c1-24-19-29(31(45-4)20-30(24)43-15-13-35(14-16-43)22-42(23-35)18-17-41(2)3)39-34-37-21-27(36)33(40-34)38-28-12-11-25-9-7-8-10-26(25)32(28)46(5,6)44/h7-12,19-21H,13-18,22-23H2,1-6H3,(H2,37,38,39,40)
InChIKeyPEGCOIHTKUUCJX-UHFFFAOYSA-N
XLogP6.80
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.22
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine (CID 146622298) is 5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine is COc1cc(N2CCC3(CC2)CN(CCN(C)C)C3)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1.
What is the InChIKey of 5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine?
The InChIKey is PEGCOIHTKUUCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45ClN7O2P/c1-24-19-29(31(45-4)20-30(24)43-15-13-35(14-16-43)22-42(23-35)18-17-41(2)3)39-34-37-21-27(36)33(40-34)38-28-12-11-25-9-7-8-10-26(25)32(28)46(5,6)44/h7-12,19-21H,13-18,22-23H2,1-6H3,(H2,37,38,39,40).
What are the key properties of 5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine has a molecular weight of 662.22 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-[2-[2-(dimethylamino)ethyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-methoxy-5-methylphenyl]-4-N-(1-dimethylphosphorylnaphthalen-2-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 146622298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).