N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C29H28F3N5 — CID 11663397

IUPACN-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)c1ccc(Nc2nc(-c3ccccc3)nc3c2CCN(c2ncccc2C(F)(F)F)C3)cc1
InChIInChI=1S/C29H28F3N5/c1-28(2,3)20-11-13-21(14-12-20)34-26-22-15-17-37(27-23(29(30,31)32)10-7-16-33-27)18-24(22)35-25(36-26)19-8-5-4-6-9-19/h4-14,16H,15,17-18H2,1-3H3,(H,34,35,36)
InChIKeyPSIVGUZQJWJZMH-UHFFFAOYSA-N
MW503.57 g/mol
LogP7.16
Rot. Bonds4

About N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 11663397) has the molecular formula C29H28F3N5 and a molecular weight of 503.57 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID11663397
Molecular FormulaC29H28F3N5
Molecular Weight503.57 g/mol
Exact Mass503.23
IUPAC NameN-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCC(C)(C)c1ccc(Nc2nc(-c3ccccc3)nc3c2CCN(c2ncccc2C(F)(F)F)C3)cc1
InChIInChI=1S/C29H28F3N5/c1-28(2,3)20-11-13-21(14-12-20)34-26-22-15-17-37(27-23(29(30,31)32)10-7-16-33-27)18-24(22)35-25(36-26)19-8-5-4-6-9-19/h4-14,16H,15,17-18H2,1-3H3,(H,34,35,36)
InChIKeyPSIVGUZQJWJZMH-UHFFFAOYSA-N
XLogP7.16
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 11663397) is N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is CC(C)(C)c1ccc(Nc2nc(-c3ccccc3)nc3c2CCN(c2ncccc2C(F)(F)F)C3)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is PSIVGUZQJWJZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5/c1-28(2,3)20-11-13-21(14-12-20)34-26-22-15-17-37(27-23(29(30,31)32)10-7-16-33-27)18-24(22)35-25(36-26)19-8-5-4-6-9-19/h4-14,16H,15,17-18H2,1-3H3,(H,34,35,36).
What are the key properties of N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 503.57 g/mol, XLogP of 7.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-phenyl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11663397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).