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

C30H38F3N6O2P — CID 118639666

IUPAC4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C30H38F3N6O2P/c1-38-15-11-29(12-16-38)13-17-39(18-14-29)21-9-10-23(25(19-21)41-2)36-28-34-20-22(30(31,32)33)27(37-28)35-24-7-5-6-8-26(24)42(3,4)40/h5-10,19-20H,11-18H2,1-4H3,(H2,34,35,36,37)
InChIKeyCHGZGXCMKKZEKA-UHFFFAOYSA-N
MW602.64 g/mol
LogP6.55
Rot. Bonds7

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

4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 118639666) has the molecular formula C30H38F3N6O2P and a molecular weight of 602.64 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID118639666
Molecular FormulaC30H38F3N6O2P
Molecular Weight602.64 g/mol
Exact Mass602.27
IUPAC Name4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2P(C)(C)=O)n1
InChIInChI=1S/C30H38F3N6O2P/c1-38-15-11-29(12-16-38)13-17-39(18-14-29)21-9-10-23(25(19-21)41-2)36-28-34-20-22(30(31,32)33)27(37-28)35-24-7-5-6-8-26(24)42(3,4)40/h5-10,19-20H,11-18H2,1-4H3,(H2,34,35,36,37)
InChIKeyCHGZGXCMKKZEKA-UHFFFAOYSA-N
XLogP6.55
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.64
LogP ≤ 56.55
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 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 118639666) is 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(Nc2ccccc2P(C)(C)=O)n1.
What is the InChIKey of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is CHGZGXCMKKZEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N6O2P/c1-38-15-11-29(12-16-38)13-17-39(18-14-29)21-9-10-23(25(19-21)41-2)36-28-34-20-22(30(31,32)33)27(37-28)35-24-7-5-6-8-26(24)42(3,4)40/h5-10,19-20H,11-18H2,1-4H3,(H2,34,35,36,37).
What are the key properties of 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 602.64 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 118639666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).