N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine

C23H25ClF3N7 — CID 176726101

About N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 176726101) has the molecular formula C23H25ClF3N7 and a molecular weight of 491.95 g/mol. Its IUPAC name is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 176726101
• Molecular Formula: C23H25ClF3N7
• Molecular Weight: 491.95 g/mol
• Exact Mass: 491.18
• IUPAC Name: N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC(Nc1nc(Cl)nc2cnc(N3CCN(C4CC4)CC3)cc12)c1cc(N)cc(C(F)(F)F)c1
• InChI: InChI=1S/C23H25ClF3N7/c1-13(14-8-15(23(25,26)27)10-16(28)9-14)30-21-18-11-20(29-12-19(18)31-22(24)32-21)34-6-4-33(5-7-34)17-2-3-17/h8-13,17H,2-7,28H2,1H3,(H,30,31,32)
• InChIKey: LTZSQGPYDVPWCQ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 83.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.95
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine (CID 176726101) is N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine is CC(Nc1nc(Cl)nc2cnc(N3CCN(C4CC4)CC3)cc12)c1cc(N)cc(C(F)(F)F)c1.

What is the InChIKey of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is LTZSQGPYDVPWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N7/c1-13(14-8-15(23(25,26)27)10-16(28)9-14)30-21-18-11-20(29-12-19(18)31-22(24)32-21)34-6-4-33(5-7-34)17-2-3-17/h8-13,17H,2-7,28H2,1H3,(H,30,31,32).

What are the key properties of N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine?

N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 491.95 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 176726101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).