N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]pyrimido[5,4-d]pyrimidin-4-amine

C25H22ClN9O2 — CID 167318778

About N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]pyrimido[5,4-d]pyrimidin-4-amine

N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318778) has the molecular formula C25H22ClN9O2 and a molecular weight of 515.97 g/mol. Its IUPAC name is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-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-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 167318778
• Molecular Formula: C25H22ClN9O2
• Molecular Weight: 515.97 g/mol
• Exact Mass: 515.16
• IUPAC Name: N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: Clc1cc(Nc2ncnc3cnc(N4CC[C@@]5(CCOC5)C4)nc23)ccc1Oc1ccn2ncnc2c1
• InChI: InChI=1S/C25H22ClN9O2/c26-18-9-16(1-2-20(18)37-17-3-6-35-21(10-17)29-15-31-35)32-23-22-19(28-14-30-23)11-27-24(33-22)34-7-4-25(12-34)5-8-36-13-25/h1-3,6,9-11,14-15H,4-5,7-8,12-13H2,(H,28,30,32)/t25-/m1/s1
• InChIKey: ZJTLFVNTCYLKNH-RUZDIDTESA-N
• XLogP: 4.27
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.97
LogP ≤ 5	4.27
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-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-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-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318778) is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-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-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-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-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]pyrimido[5,4-d]pyrimidin-4-amine is Clc1cc(Nc2ncnc3cnc(N4CC[C@@]5(CCOC5)C4)nc23)ccc1Oc1ccn2ncnc2c1.

What is the InChIKey of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]pyrimido[5,4-d]pyrimidin-4-amine?

The InChIKey is ZJTLFVNTCYLKNH-RUZDIDTESA-N. The full InChI is InChI=1S/C25H22ClN9O2/c26-18-9-16(1-2-20(18)37-17-3-6-35-21(10-17)29-15-31-35)32-23-22-19(28-14-30-23)11-27-24(33-22)34-7-4-25(12-34)5-8-36-13-25/h1-3,6,9-11,14-15H,4-5,7-8,12-13H2,(H,28,30,32)/t25-/m1/s1.

What are the key properties of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]pyrimido[5,4-d]pyrimidin-4-amine?

N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 515.97 g/mol, XLogP of 4.27, 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-[(5R)-2-oxa-7-azaspiro[4.4]nonan-7-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).