N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine

C23H18ClF3N10O — CID 167318688

About N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine

N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318688) has the molecular formula C23H18ClF3N10O and a molecular weight of 542.91 g/mol. Its IUPAC name is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 167318688
• Molecular Formula: C23H18ClF3N10O
• Molecular Weight: 542.91 g/mol
• Exact Mass: 542.13
• IUPAC Name: N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: FC(F)(F)[C@@H]1CN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)CCN1
• InChI: InChI=1S/C23H18ClF3N10O/c24-15-7-13(1-2-17(15)38-14-3-5-37-19(8-14)31-12-33-37)34-21-20-16(30-11-32-21)9-29-22(35-20)36-6-4-28-18(10-36)23(25,26)27/h1-3,5,7-9,11-12,18,28H,4,6,10H2,(H,30,32,34)/t18-/m0/s1
• InChIKey: QKRRGVLNWKROMO-SFHVURJKSA-N
• XLogP: 3.99
• TPSA: 118.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.91
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318688) is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is FC(F)(F)[C@@H]1CN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)CCN1.

What is the InChIKey of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?

The InChIKey is QKRRGVLNWKROMO-SFHVURJKSA-N. The full InChI is InChI=1S/C23H18ClF3N10O/c24-15-7-13(1-2-17(15)38-14-3-5-37-19(8-14)31-12-33-37)34-21-20-16(30-11-32-21)9-29-22(35-20)36-6-4-28-18(10-36)23(25,26)27/h1-3,5,7-9,11-12,18,28H,4,6,10H2,(H,30,32,34)/t18-/m0/s1.

What are the key properties of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine?

N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 542.91 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3S)-3-(trifluoromethyl)piperazin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).