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

C25H19ClF3N5O — CID 11329474

IUPAC7-(3-chloro-2-pyridinyl)-2-phenoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESC1CN(CC2=C1C(=NC(=N2)OC3=CC=CC=C3)NC4=CC=C(C=C4)C(F)(F)F)C5=C(C=CC=N5)Cl
InChIInChI=1S/C25H19ClF3N5O/c26-20-7-4-13-30-23(20)34-14-12-19-21(15-34)32-24(35-18-5-2-1-3-6-18)33-22(19)31-17-10-8-16(9-11-17)25(27,28)29/h1-11,13H,12,14-15H2,(H,31,32,33)
InChIKeyOAOISNVRWQTFFT-UHFFFAOYSA-N
MW497.90 g/mol
LogP6.40
Rot. Bonds5

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

7-(3-chloropyridin-2-yl)-2-phenoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 11329474) has the molecular formula C25H19ClF3N5O and a molecular weight of 497.90 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-phenoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-(3-chloropyridin-2-yl)-2-phenoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
PubChem CID11329474
Molecular FormulaC25H19ClF3N5O
Molecular Weight497.90 g/mol
Exact Mass497.12
IUPAC Name7-(3-chloro-2-pyridinyl)-2-phenoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
SMILESC1CN(CC2=C1C(=NC(=N2)OC3=CC=CC=C3)NC4=CC=C(C=C4)C(F)(F)F)C5=C(C=CC=N5)Cl
InChIInChI=1S/C25H19ClF3N5O/c26-20-7-4-13-30-23(20)34-14-12-19-21(15-34)32-24(35-18-5-2-1-3-6-18)33-22(19)31-17-10-8-16(9-11-17)25(27,28)29/h1-11,13H,12,14-15H2,(H,31,32,33)
InChIKeyOAOISNVRWQTFFT-UHFFFAOYSA-N
XLogP6.40
TPSA63.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity674

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.90
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(4-Chloro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 18536627
(5S)-N-[2-(4-fluorophenoxy)pyrimidin-5-yl]-5-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 139600336
4-(2-Chloro-5-methoxyanilino)-2-(4-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10110345
4-(2-Chloro-5-methoxyanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 10177828
6-(pyridin-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 11381980
N2-(3-chloro-4-methoxyphenyl)-N4-(quinolin-3-yl)pyrimidine-2,4-diamine
CID 20826930
4-(5-Chloro-2-methoxyanilino)-2-(3-pyridinyl)-6-trifluoromethylpyrimidine
CID 22732469
2-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 117826054
2-N-[4-[(7-chloroquinolin-4-yl)amino]butyl]-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 117827310
2-N-[2-[(7-chloroquinolin-4-yl)amino]ethyl]-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 117827358
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-fluoro-7-piperazin-1-ylquinazolin-4-amine
CID 141518692
5-chloro-4-N-[(4-methoxyphenyl)methyl]-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 155665855

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloropyridin-2-yl)-2-phenoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 7-(3-chloropyridin-2-yl)-2-phenoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 11329474) is 7-(3-chloro-2-pyridinyl)-2-phenoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 7-(3-chloropyridin-2-yl)-2-phenoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 7-(3-chloropyridin-2-yl)-2-phenoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is C1CN(CC2=C1C(=NC(=N2)OC3=CC=CC=C3)NC4=CC=C(C=C4)C(F)(F)F)C5=C(C=CC=N5)Cl.
What is the InChIKey of 7-(3-chloropyridin-2-yl)-2-phenoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is OAOISNVRWQTFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF3N5O/c26-20-7-4-13-30-23(20)34-14-12-19-21(15-34)32-24(35-18-5-2-1-3-6-18)33-22(19)31-17-10-8-16(9-11-17)25(27,28)29/h1-11,13H,12,14-15H2,(H,31,32,33).
What are the key properties of 7-(3-chloropyridin-2-yl)-2-phenoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?
7-(3-chloropyridin-2-yl)-2-phenoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 497.90 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chloropyridin-2-yl)-2-phenoxy-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11329474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).