5-chloro-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

C29H36ClF2N6O2P — CID 118639683

IUPAC5-chloro-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN1CCC2(CC1)CCN(c1ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC(F)F)c1)CC2
InChIInChI=1S/C29H36ClF2N6O2P/c1-37-14-10-29(11-15-37)12-16-38(17-13-29)20-8-9-22(24(18-20)40-27(31)32)35-28-33-19-21(30)26(36-28)34-23-6-4-5-7-25(23)41(2,3)39/h4-9,18-19,27H,10-17H2,1-3H3,(H2,33,34,35,36)
InChIKeyKSQQGMXBOLHOQA-UHFFFAOYSA-N
MW605.07 g/mol
LogP6.78
Rot. Bonds8

About 5-chloro-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (PubChem CID 118639683) has the molecular formula C29H36ClF2N6O2P and a molecular weight of 605.07 g/mol. Its IUPAC name is 5-chloro-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
PubChem CID118639683
Molecular FormulaC29H36ClF2N6O2P
Molecular Weight605.07 g/mol
Exact Mass604.23
IUPAC Name5-chloro-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
SMILESCN1CCC2(CC1)CCN(c1ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC(F)F)c1)CC2
InChIInChI=1S/C29H36ClF2N6O2P/c1-37-14-10-29(11-15-37)12-16-38(17-13-29)20-8-9-22(24(18-20)40-27(31)32)35-28-33-19-21(30)26(36-28)34-23-6-4-5-7-25(23)41(2,3)39/h4-9,18-19,27H,10-17H2,1-3H3,(H2,33,34,35,36)
InChIKeyKSQQGMXBOLHOQA-UHFFFAOYSA-N
XLogP6.78
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.07
LogP ≤ 56.78
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-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine (CID 118639683) is 5-chloro-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is CN1CCC2(CC1)CCN(c1ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC(F)F)c1)CC2.
What is the InChIKey of 5-chloro-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
The InChIKey is KSQQGMXBOLHOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClF2N6O2P/c1-37-14-10-29(11-15-37)12-16-38(17-13-29)20-8-9-22(24(18-20)40-27(31)32)35-28-33-19-21(30)26(36-28)34-23-6-4-5-7-25(23)41(2,3)39/h4-9,18-19,27H,10-17H2,1-3H3,(H2,33,34,35,36).
What are the key properties of 5-chloro-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine has a molecular weight of 605.07 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-(difluoromethoxy)-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-4-N-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118639683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).