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

C23H18ClF2N9O2 — CID 167318601

About N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-(difluoromethoxy)pyrrolidin-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-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 167318601) has the molecular formula C23H18ClF2N9O2 and a molecular weight of 525.91 g/mol. Its IUPAC name is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-(difluoromethoxy)pyrrolidin-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-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• PubChem CID: 167318601
• Molecular Formula: C23H18ClF2N9O2
• Molecular Weight: 525.91 g/mol
• Exact Mass: 525.12
• IUPAC Name: N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine
• SMILES: FC(F)O[C@@H]1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)C1
• InChI: InChI=1S/C23H18ClF2N9O2/c24-16-7-13(1-2-18(16)36-14-4-6-35-19(8-14)29-12-31-35)32-21-20-17(28-11-30-21)9-27-23(33-20)34-5-3-15(10-34)37-22(25)26/h1-2,4,6-9,11-12,15,22H,3,5,10H2,(H,28,30,32)/t15-/m1/s1
• InChIKey: JNMGDQBCJZXILM-OAHLLOKOSA-N
• XLogP: 4.47
• TPSA: 115.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.91
LogP ≤ 5	4.47
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-[(3R)-3-(difluoromethoxy)pyrrolidin-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-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine (CID 167318601) is N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-(difluoromethoxy)pyrrolidin-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-[(3R)-3-(difluoromethoxy)pyrrolidin-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-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is FC(F)O[C@@H]1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)C1.

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

The InChIKey is JNMGDQBCJZXILM-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H18ClF2N9O2/c24-16-7-13(1-2-18(16)36-14-4-6-35-19(8-14)29-12-31-35)32-21-20-17(28-11-30-21)9-27-23(33-20)34-5-3-15(10-34)37-22(25)26/h1-2,4,6-9,11-12,15,22H,3,5,10H2,(H,28,30,32)/t15-/m1/s1.

What are the key properties of N-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)phenyl]-6-[(3R)-3-(difluoromethoxy)pyrrolidin-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-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 525.91 g/mol, XLogP of 4.47, 7 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-[(3R)-3-(difluoromethoxy)pyrrolidin-1-yl]pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 167318601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).