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

C32H38ClN6O2P — CID 146622312

IUPAC5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC3(CC2)CN(C)C3)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1
InChIInChI=1S/C32H38ClN6O2P/c1-21-16-26(28(41-3)17-27(21)39-14-12-32(13-15-39)19-38(2)20-32)36-31-34-18-24(33)30(37-31)35-25-11-10-22-8-6-7-9-23(22)29(25)42(4,5)40/h6-11,16-18H,12-15,19-20H2,1-5H3,(H2,34,35,36,37)
InChIKeyAFUSPINMWPWALI-UHFFFAOYSA-N
MW605.12 g/mol
LogP6.87
Rot. Bonds7

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

5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 146622312) has the molecular formula C32H38ClN6O2P and a molecular weight of 605.12 g/mol. Its IUPAC name is 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID146622312
Molecular FormulaC32H38ClN6O2P
Molecular Weight605.12 g/mol
Exact Mass604.25
IUPAC Name5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC3(CC2)CN(C)C3)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1
InChIInChI=1S/C32H38ClN6O2P/c1-21-16-26(28(41-3)17-27(21)39-14-12-32(13-15-39)19-38(2)20-32)36-31-34-18-24(33)30(37-31)35-25-11-10-22-8-6-7-9-23(22)29(25)42(4,5)40/h6-11,16-18H,12-15,19-20H2,1-5H3,(H2,34,35,36,37)
InChIKeyAFUSPINMWPWALI-UHFFFAOYSA-N
XLogP6.87
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.12
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine (CID 146622312) is 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCC3(CC2)CN(C)C3)c(C)cc1Nc1ncc(Cl)c(Nc2ccc3ccccc3c2P(C)(C)=O)n1.
What is the InChIKey of 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is AFUSPINMWPWALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN6O2P/c1-21-16-26(28(41-3)17-27(21)39-14-12-32(13-15-39)19-38(2)20-32)36-31-34-18-24(33)30(37-31)35-25-11-10-22-8-6-7-9-23(22)29(25)42(4,5)40/h6-11,16-18H,12-15,19-20H2,1-5H3,(H2,34,35,36,37).
What are the key properties of 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine?
5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 605.12 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-N-(1-dimethylphosphorylnaphthalen-2-yl)-2-N-[2-methoxy-5-methyl-4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 146622312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).