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

C25H27ClF3N7O — CID 11249602

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

7-(3-chloro-2-pyridinyl)-2-(2-piperazin-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 11249602) has the molecular formula C25H27ClF3N7O and a molecular weight of 533.99 g/mol. Its IUPAC name is 7-(3-chloro-2-pyridinyl)-2-(2-piperazin-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-piperazin-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 11249602
• Molecular Formula: C25H27ClF3N7O
• Molecular Weight: 533.99 g/mol
• Exact Mass: 533.19
• IUPAC Name: 7-(3-chloro-2-pyridinyl)-2-(2-piperazin-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
• SMILES: FC(F)(F)c1ccc(Nc2nc(OCCN3CCNCC3)nc3c2CCN(c2ncccc2Cl)C3)cc1
• InChI: InChI=1S/C25H27ClF3N7O/c26-20-2-1-8-31-23(20)36-11-7-19-21(16-36)33-24(37-15-14-35-12-9-30-10-13-35)34-22(19)32-18-5-3-17(4-6-18)25(27,28)29/h1-6,8,30H,7,9-16H2,(H,32,33,34)
• InChIKey: KDFQTWUBKQKKKQ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 78.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.99
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloro-2-pyridinyl)-2-(2-piperazin-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-piperazin-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine (CID 11249602) is 7-(3-chloro-2-pyridinyl)-2-(2-piperazin-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-piperazin-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-piperazin-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is FC(F)(F)c1ccc(Nc2nc(OCCN3CCNCC3)nc3c2CCN(c2ncccc2Cl)C3)cc1.

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

The InChIKey is KDFQTWUBKQKKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClF3N7O/c26-20-2-1-8-31-23(20)36-11-7-19-21(16-36)33-24(37-15-14-35-12-9-30-10-13-35)34-22(19)32-18-5-3-17(4-6-18)25(27,28)29/h1-6,8,30H,7,9-16H2,(H,32,33,34).

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

7-(3-chloro-2-pyridinyl)-2-(2-piperazin-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 533.99 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloro-2-pyridinyl)-2-(2-piperazin-1-ylethoxy)-N-[4-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 11249602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).