2-[(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol

C25H24ClN9O2 — CID 167318749

About 2-[(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol

2-[(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol (PubChem CID 167318749) has the molecular formula C25H24ClN9O2 and a molecular weight of 517.98 g/mol. Its IUPAC name is 2-[(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol.

Molecular Properties

• Compound Name: 2-[(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol
• PubChem CID: 167318749
• Molecular Formula: C25H24ClN9O2
• Molecular Weight: 517.98 g/mol
• Exact Mass: 517.17
• IUPAC Name: 2-[(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol
• SMILES: CC(C)(O)[C@@H]1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)C1
• InChI: InChI=1S/C25H24ClN9O2/c1-25(2,36)15-5-7-34(12-15)24-27-11-19-22(33-24)23(30-13-28-19)32-16-3-4-20(18(26)9-16)37-17-6-8-35-21(10-17)29-14-31-35/h3-4,6,8-11,13-15,36H,5,7,12H2,1-2H3,(H,28,30,32)/t15-/m1/s1
• InChIKey: KWYACJINKMWGGJ-OAHLLOKOSA-N
• XLogP: 4.25
• TPSA: 126.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.98
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol?

The IUPAC name of 2-[(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol (CID 167318749) is 2-[(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol.

What is the SMILES notation for 2-[(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol?

The canonical SMILES for 2-[(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol is CC(C)(O)[C@@H]1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(Cl)c4)c3n2)C1.

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

The InChIKey is KWYACJINKMWGGJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H24ClN9O2/c1-25(2,36)15-5-7-34(12-15)24-27-11-19-22(33-24)23(30-13-28-19)32-16-3-4-20(18(26)9-16)37-17-6-8-35-21(10-17)29-14-31-35/h3-4,6,8-11,13-15,36H,5,7,12H2,1-2H3,(H,28,30,32)/t15-/m1/s1.

What are the key properties of 2-[(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol?

2-[(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol has a molecular weight of 517.98 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-1-[4-[3-chloro-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]pyrrolidin-3-yl]propan-2-ol is sourced from PubChem (CID 167318749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).