N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimido[5,4-d]pyrimidin-4-amine

C24H20ClN9O2 — CID 167318574

About N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimido[5,4-d]pyrimidin-4-amine

N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318574) has the molecular formula C24H20ClN9O2 and a molecular weight of 501.94 g/mol. Its IUPAC name is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 167318574
• Molecular Formula: C24H20ClN9O2
• Molecular Weight: 501.94 g/mol
• Exact Mass: 501.14
• IUPAC Name: N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Clc1cc(Nc2ncnc3cnc(N4C5CCC4COC5)nc23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C24H20ClN9O2/c25-18-7-14(1-4-20(18)36-17-5-6-33-21(8-17)28-13-30-33)31-23-22-19(27-12-29-23)9-26-24(32-22)34-15-2-3-16(34)11-35-10-15/h1,4-9,12-13,15-16H,2-3,10-11H2,(H,27,29,31)
• InChIKey: CWVWFOLKDGHQIX-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.94
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
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-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimido[5,4-d]pyrimidin-4-amine (CID 167318574) is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-(3-oxa-8-azabicyclo[3.2.1]octan-8-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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimido[5,4-d]pyrimidin-4-amine is Clc1cc(Nc2ncnc3cnc(N4C5CCC4COC5)nc23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimido[5,4-d]pyrimidin-4-amine?

The InChIKey is CWVWFOLKDGHQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN9O2/c25-18-7-14(1-4-20(18)36-17-5-6-33-21(8-17)28-13-30-33)31-23-22-19(27-12-29-23)9-26-24(32-22)34-15-2-3-16(34)11-35-10-15/h1,4-9,12-13,15-16H,2-3,10-11H2,(H,27,29,31).

What are the key properties of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimido[5,4-d]pyrimidin-4-amine?

N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 501.94 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 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-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).