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

C26H30F3N5 — CID 52941372

IUPACN-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)C2
InChIInChI=1S/C26H30F3N5/c1-16(2)22-32-21-15-34(24-20(26(27,28)29)7-6-13-30-24)14-12-19(21)23(33-22)31-18-10-8-17(9-11-18)25(3,4)5/h6-11,13,16H,12,14-15H2,1-5H3,(H,31,32,33)
InChIKeyMSIOQKMZAJMLPD-UHFFFAOYSA-N
MW469.56 g/mol
LogP6.62
Rot. Bonds4

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

N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 52941372) has the molecular formula C26H30F3N5 and a molecular weight of 469.56 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID52941372
Molecular FormulaC26H30F3N5
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC NameN-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)C2
InChIInChI=1S/C26H30F3N5/c1-16(2)22-32-21-15-34(24-20(26(27,28)29)7-6-13-30-24)14-12-19(21)23(33-22)31-18-10-8-17(9-11-18)25(3,4)5/h6-11,13,16H,12,14-15H2,1-5H3,(H,31,32,33)
InChIKeyMSIOQKMZAJMLPD-UHFFFAOYSA-N
XLogP6.62
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 56.62
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-propan-2-yl-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-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 52941372) is N-(4-tert-butylphenyl)-2-propan-2-yl-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-propan-2-yl-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-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is CC(C)c1nc2c(c(Nc3ccc(C(C)(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)C2.
What is the InChIKey of N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is MSIOQKMZAJMLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5/c1-16(2)22-32-21-15-34(24-20(26(27,28)29)7-6-13-30-24)14-12-19(21)23(33-22)31-18-10-8-17(9-11-18)25(3,4)5/h6-11,13,16H,12,14-15H2,1-5H3,(H,31,32,33).
What are the key properties of N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
N-(4-tert-butylphenyl)-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 469.56 g/mol, XLogP of 6.62, 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-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 52941372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).