8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine

C23H28F6N4 — CID 87843052

IUPAC8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine
SMILESCCCC(CCC)Nc1nc(C)nc2c1CCCN2c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C23H28F6N4/c1-4-7-16(8-5-2)32-20-17-9-6-12-33(21(17)31-14(3)30-20)19-11-10-15(22(24,25)26)13-18(19)23(27,28)29/h10-11,13,16H,4-9,12H2,1-3H3,(H,30,31,32)
InChIKeySKYHHFJYIVJPEE-UHFFFAOYSA-N
MW474.49 g/mol
LogP7.29
Rot. Bonds7

About 8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine

8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine (PubChem CID 87843052) has the molecular formula C23H28F6N4 and a molecular weight of 474.49 g/mol. Its IUPAC name is 8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine
PubChem CID87843052
Molecular FormulaC23H28F6N4
Molecular Weight474.49 g/mol
Exact Mass474.22
IUPAC Name8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine
SMILESCCCC(CCC)Nc1nc(C)nc2c1CCCN2c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C23H28F6N4/c1-4-7-16(8-5-2)32-20-17-9-6-12-33(21(17)31-14(3)30-20)19-11-10-15(22(24,25)26)13-18(19)23(27,28)29/h10-11,13,16H,4-9,12H2,1-3H3,(H,30,31,32)
InChIKeySKYHHFJYIVJPEE-UHFFFAOYSA-N
XLogP7.29
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[7-[2,4-bis(trifluoromethyl)phenyl]-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]-3-cyclopropyl-N-methylpropan-1-amine
CID 174471215
7-[2,4-bis(trifluoromethyl)phenyl]-4-chloro-5-ethyl-2-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 91470795
1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
CID 141103319
2-methyl-4-pentan-3-yloxy-7-[2-pentan-3-yloxy-6-(trifluoromethyl)-3-pyridinyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine
CID 69180754
4-bromo-N-heptan-4-yl-3-(trifluoromethyl)aniline
CID 43680414
N,2,5-trimethyl-6-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pyrimidin-4-amine
CID 80755883
2-methyl-N-pentan-2-yl-5-(trifluoromethyl)aniline
CID 66481332
5-[2,4-bis(trifluoromethyl)phenyl]-N-cyclopentyl-2-methylpyrimidin-4-amine
CID 59405039
2-(octan-4-ylamino)-5-(trifluoromethyl)benzonitrile
CID 106024593
N-heptan-4-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 171565519
1-[2,4-bis(trifluoromethyl)phenyl]piperazine
CID 86600709
1-[4-tert-butyl-2-(trifluoromethyl)phenyl]piperidine
CID 58412701

Frequently Asked Questions

What is the IUPAC name of 8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine?
The IUPAC name of 8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine (CID 87843052) is 8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine is CCCC(CCC)Nc1nc(C)nc2c1CCCN2c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine?
The InChIKey is SKYHHFJYIVJPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F6N4/c1-4-7-16(8-5-2)32-20-17-9-6-12-33(21(17)31-14(3)30-20)19-11-10-15(22(24,25)26)13-18(19)23(27,28)29/h10-11,13,16H,4-9,12H2,1-3H3,(H,30,31,32).
What are the key properties of 8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine?
8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine has a molecular weight of 474.49 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,4-bis(trifluoromethyl)phenyl]-N-heptan-4-yl-2-methyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 87843052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).