7-(3-chloro-2-pyridinyl)-2-(2-imidazol-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

C24H21ClF3N7O — CID 11237645

About 7-(3-chloro-2-pyridinyl)-2-(2-imidazol-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine

7-(3-chloro-2-pyridinyl)-2-(2-imidazol-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 11237645) has the molecular formula C24H21ClF3N7O and a molecular weight of 515.93 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-(2-imidazol-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 7-(3-chloro-2-pyridinyl)-2-(2-imidazol-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 11237645
• Molecular Formula: C24H21ClF3N7O
• Molecular Weight: 515.93 g/mol
• Exact Mass: 515.14
• IUPAC Name: 7-(3-chloro-2-pyridinyl)-2-(2-imidazol-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• SMILES: FC(F)(F)c1ccc(Nc2nc(OCCn3ccnc3)nc3c2CCN(c2ncccc2Cl)C3)cc1
• InChI: InChI=1S/C24H21ClF3N7O/c25-19-2-1-8-30-22(19)35-10-7-18-20(14-35)32-23(36-13-12-34-11-9-29-15-34)33-21(18)31-17-5-3-16(4-6-17)24(26,27)28/h1-6,8-9,11,15H,7,10,12-14H2,(H,31,32,33)
• InChIKey: IQCNRTTWGVOCEZ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.93
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-(2-imidazol-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of 7-(3-chloro-2-pyridinyl)-2-(2-imidazol-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 11237645) is 7-(3-chloro-2-pyridinyl)-2-(2-imidazol-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 7-(3-chloro-2-pyridinyl)-2-(2-imidazol-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 7-(3-chloro-2-pyridinyl)-2-(2-imidazol-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is FC(F)(F)c1ccc(Nc2nc(OCCn3ccnc3)nc3c2CCN(c2ncccc2Cl)C3)cc1.

What is the InChIKey of 7-(3-chloro-2-pyridinyl)-2-(2-imidazol-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is IQCNRTTWGVOCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N7O/c25-19-2-1-8-30-22(19)35-10-7-18-20(14-35)32-23(36-13-12-34-11-9-29-15-34)33-21(18)31-17-5-3-16(4-6-17)24(26,27)28/h1-6,8-9,11,15H,7,10,12-14H2,(H,31,32,33).

What are the key properties of 7-(3-chloro-2-pyridinyl)-2-(2-imidazol-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine?

7-(3-chloro-2-pyridinyl)-2-(2-imidazol-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 515.93 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloro-2-pyridinyl)-2-(2-imidazol-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11237645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).