N-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine

C27H26F3N5O — CID 10368431

IUPACN-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCOCc1nc(Nc2ccc(C3CCCCC3)cc2)c2ncc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C27H26F3N5O/c1-36-16-23-34-22-14-19(24-21(27(28,29)30)8-5-13-31-24)15-32-25(22)26(35-23)33-20-11-9-18(10-12-20)17-6-3-2-4-7-17/h5,8-15,17H,2-4,6-7,16H2,1H3,(H,33,34,35)
InChIKeyZBGGERJQNXRNFY-UHFFFAOYSA-N
MW493.53 g/mol
LogP7.04
Rot. Bonds6

About N-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine

N-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (PubChem CID 10368431) has the molecular formula C27H26F3N5O and a molecular weight of 493.53 g/mol. Its IUPAC name is N-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
PubChem CID10368431
Molecular FormulaC27H26F3N5O
Molecular Weight493.53 g/mol
Exact Mass493.21
IUPAC NameN-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine
SMILESCOCc1nc(Nc2ccc(C3CCCCC3)cc2)c2ncc(-c3ncccc3C(F)(F)F)cc2n1
InChIInChI=1S/C27H26F3N5O/c1-36-16-23-34-22-14-19(24-21(27(28,29)30)8-5-13-31-24)15-32-25(22)26(35-23)33-20-11-9-18(10-12-20)17-6-3-2-4-7-17/h5,8-15,17H,2-4,6-7,16H2,1H3,(H,33,34,35)
InChIKeyZBGGERJQNXRNFY-UHFFFAOYSA-N
XLogP7.04
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine (CID 10368431) is N-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is COCc1nc(Nc2ccc(C3CCCCC3)cc2)c2ncc(-c3ncccc3C(F)(F)F)cc2n1.
What is the InChIKey of N-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
The InChIKey is ZBGGERJQNXRNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O/c1-36-16-23-34-22-14-19(24-21(27(28,29)30)8-5-13-31-24)15-32-25(22)26(35-23)33-20-11-9-18(10-12-20)17-6-3-2-4-7-17/h5,8-15,17H,2-4,6-7,16H2,1H3,(H,33,34,35).
What are the key properties of N-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine?
N-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine has a molecular weight of 493.53 g/mol, XLogP of 7.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclohexylphenyl)-2-(methoxymethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]pyrido[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 10368431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).