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

C24H22FN9O2 — CID 167318540

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

(3R)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol (PubChem CID 167318540) has the molecular formula C24H22FN9O2 and a molecular weight of 487.50 g/mol. Its IUPAC name is (3R)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol
• PubChem CID: 167318540
• Molecular Formula: C24H22FN9O2
• Molecular Weight: 487.50 g/mol
• Exact Mass: 487.19
• IUPAC Name: (3R)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol
• SMILES: Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4CC[C@@](C)(O)C4)nc23)c1F
• InChI: InChI=1S/C24H22FN9O2/c1-14-18(36-15-5-7-34-19(9-15)28-13-30-34)4-3-16(20(14)25)31-22-21-17(27-12-29-22)10-26-23(32-21)33-8-6-24(2,35)11-33/h3-5,7,9-10,12-13,35H,6,8,11H2,1-2H3,(H,27,29,31)/t24-/m1/s1
• InChIKey: WUVPOMPELQTWPO-XMMPIXPASA-N
• XLogP: 3.41
• TPSA: 126.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.50
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (3R)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol (CID 167318540) is (3R)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol.

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

The canonical SMILES for (3R)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol is Cc1c(Oc2ccn3ncnc3c2)ccc(Nc2ncnc3cnc(N4CC[C@@](C)(O)C4)nc23)c1F.

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

The InChIKey is WUVPOMPELQTWPO-XMMPIXPASA-N. The full InChI is InChI=1S/C24H22FN9O2/c1-14-18(36-15-5-7-34-19(9-15)28-13-30-34)4-3-16(20(14)25)31-22-21-17(27-12-29-22)10-26-23(32-21)33-8-6-24(2,35)11-33/h3-5,7,9-10,12-13,35H,6,8,11H2,1-2H3,(H,27,29,31)/t24-/m1/s1.

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

(3R)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol has a molecular weight of 487.50 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-[2-fluoro-3-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-7-yloxy)anilino]pyrimido[5,4-d]pyrimidin-6-yl]-3-methylpyrrolidin-3-ol is sourced from PubChem (CID 167318540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).