N-[3-methyl-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

C24H21F3N10O — CID 167318821

About N-[3-methyl-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-methyl-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 167318821) has the molecular formula C24H21F3N10O and a molecular weight of 522.50 g/mol. Its IUPAC name is N-[3-methyl-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-methyl-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: 167318821
• Molecular Formula: C24H21F3N10O
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.19
• IUPAC Name: N-[3-methyl-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: Cc1cc(Nc2ncnc3cnc(N4CCN[C@H](C(F)(F)F)C4)nc23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C24H21F3N10O/c1-14-8-15(2-3-18(14)38-16-4-6-37-20(9-16)31-13-33-37)34-22-21-17(30-12-32-22)10-29-23(35-21)36-7-5-28-19(11-36)24(25,26)27/h2-4,6,8-10,12-13,19,28H,5,7,11H2,1H3,(H,30,32,34)/t19-/m0/s1
• InChIKey: KYOLQUUNGUKVNS-IBGZPJMESA-N
• XLogP: 3.65
• 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	522.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-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-methyl-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 167318821) is N-[3-methyl-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-methyl-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-methyl-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 Cc1cc(Nc2ncnc3cnc(N4CCN[C@H](C(F)(F)F)C4)nc23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of N-[3-methyl-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 KYOLQUUNGUKVNS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H21F3N10O/c1-14-8-15(2-3-18(14)38-16-4-6-37-20(9-16)31-13-33-37)34-22-21-17(30-12-32-22)10-29-23(35-21)36-7-5-28-19(11-36)24(25,26)27/h2-4,6,8-10,12-13,19,28H,5,7,11H2,1H3,(H,30,32,34)/t19-/m0/s1.

What are the key properties of N-[3-methyl-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-methyl-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 522.50 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-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 167318821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).