4-amino-5-[1-(cyclopropylmethyl)triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C22H21F3N10O — CID 54675652

About 4-amino-5-[1-(cyclopropylmethyl)triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-[1-(cyclopropylmethyl)triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 54675652) has the molecular formula C22H21F3N10O and a molecular weight of 498.47 g/mol. Its IUPAC name is 4-amino-5-[1-(cyclopropylmethyl)triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-5-[1-(cyclopropylmethyl)triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 54675652
• Molecular Formula: C22H21F3N10O
• Molecular Weight: 498.47 g/mol
• Exact Mass: 498.19
• IUPAC Name: 4-amino-5-[1-(cyclopropylmethyl)triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(c2cn(CC3CC3)nn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)F)c4ncccc34)nc(N)c21
• InChI: InChI=1S/C22H21F3N10O/c1-21(13-10-34(33-31-13)9-11-4-5-11)14-16(26)28-18(29-17(14)30-20(21)36)15-12-3-2-7-27-19(12)35(32-15)8-6-22(23,24)25/h2-3,7,10-11H,4-6,8-9H2,1H3,(H3,26,28,29,30,36)
• InChIKey: FVEBCFOADNIPLY-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 142.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.47
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[1-(cyclopropylmethyl)triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-5-[1-(cyclopropylmethyl)triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 54675652) is 4-amino-5-[1-(cyclopropylmethyl)triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-5-[1-(cyclopropylmethyl)triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-5-[1-(cyclopropylmethyl)triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2cn(CC3CC3)nn2)C(=O)Nc2nc(-c3nn(CCC(F)(F)F)c4ncccc34)nc(N)c21.

What is the InChIKey of 4-amino-5-[1-(cyclopropylmethyl)triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is FVEBCFOADNIPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N10O/c1-21(13-10-34(33-31-13)9-11-4-5-11)14-16(26)28-18(29-17(14)30-20(21)36)15-12-3-2-7-27-19(12)35(32-15)8-6-22(23,24)25/h2-3,7,10-11H,4-6,8-9H2,1H3,(H3,26,28,29,30,36).

What are the key properties of 4-amino-5-[1-(cyclopropylmethyl)triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-5-[1-(cyclopropylmethyl)triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 498.47 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[1-(cyclopropylmethyl)triazol-4-yl]-5-methyl-2-[1-(3,3,3-trifluoropropyl)pyrazolo[5,4-b]pyridin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 54675652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).