5-chloro-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C27H34ClN6O2P — CID 118639728

IUPAC5-chloro-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC3(CCNC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C27H34ClN6O2P/c1-36-23-16-19(34-14-11-27(12-15-34)10-13-29-18-27)8-9-21(23)32-26-30-17-20(28)25(33-26)31-22-6-4-5-7-24(22)37(2,3)35/h4-9,16-17,29H,10-15,18H2,1-3H3,(H2,30,31,32,33)
InChIKeyXBWFEOXHBSXFLL-UHFFFAOYSA-N
MW541.04 g/mol
LogP5.45
Rot. Bonds7

About 5-chloro-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 118639728) has the molecular formula C27H34ClN6O2P and a molecular weight of 541.04 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID118639728
Molecular FormulaC27H34ClN6O2P
Molecular Weight541.04 g/mol
Exact Mass540.22
IUPAC Name5-chloro-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC3(CCNC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C27H34ClN6O2P/c1-36-23-16-19(34-14-11-27(12-15-34)10-13-29-18-27)8-9-21(23)32-26-30-17-20(28)25(33-26)31-22-6-4-5-7-24(22)37(2,3)35/h4-9,16-17,29H,10-15,18H2,1-3H3,(H2,30,31,32,33)
InChIKeyXBWFEOXHBSXFLL-UHFFFAOYSA-N
XLogP5.45
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.04
LogP ≤ 55.45
H-Bond Donors ≤ 53
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-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 118639728) is 5-chloro-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is COc1cc(N2CCC3(CCNC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of 5-chloro-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is XBWFEOXHBSXFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN6O2P/c1-36-23-16-19(34-14-11-27(12-15-34)10-13-29-18-27)8-9-21(23)32-26-30-17-20(28)25(33-26)31-22-6-4-5-7-24(22)37(2,3)35/h4-9,16-17,29H,10-15,18H2,1-3H3,(H2,30,31,32,33).
What are the key properties of 5-chloro-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 541.04 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-methoxyphenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118639728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).