3-(2-benzyltriazol-4-yl)-N-[2-(1-cyclopropylsulfonylpyrazol-3-yl)-3-methyl-4H-pyrimidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine

C30H32N10O2S — CID 129271090

About 3-(2-benzyltriazol-4-yl)-N-[2-(1-cyclopropylsulfonylpyrazol-3-yl)-3-methyl-4H-pyrimidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine

3-(2-benzyltriazol-4-yl)-N-[2-(1-cyclopropylsulfonylpyrazol-3-yl)-3-methyl-4H-pyrimidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine (PubChem CID 129271090) has the molecular formula C30H32N10O2S and a molecular weight of 596.72 g/mol. Its IUPAC name is 3-(2-benzyltriazol-4-yl)-N-[2-(1-cyclopropylsulfonylpyrazol-3-yl)-3-methyl-4H-pyrimidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine.

Molecular Properties

• Compound Name: 3-(2-benzyltriazol-4-yl)-N-[2-(1-cyclopropylsulfonylpyrazol-3-yl)-3-methyl-4H-pyrimidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine
• PubChem CID: 129271090
• Molecular Formula: C30H32N10O2S
• Molecular Weight: 596.72 g/mol
• Exact Mass: 596.24
• IUPAC Name: 3-(2-benzyltriazol-4-yl)-N-[2-(1-cyclopropylsulfonylpyrazol-3-yl)-3-methyl-4H-pyrimidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine
• SMILES: CC(C)n1cc(-c2cnn(Cc3ccccc3)n2)c2cnc(NC3C=CN=C(c4ccn(S(=O)(=O)C5CC5)n4)N3C)cc21
• InChI: InChI=1S/C30H32N10O2S/c1-20(2)38-19-24(26-17-33-39(35-26)18-21-7-5-4-6-8-21)23-16-32-28(15-27(23)38)34-29-11-13-31-30(37(29)3)25-12-14-40(36-25)43(41,42)22-9-10-22/h4-8,11-17,19-20,22,29H,9-10,18H2,1-3H3,(H,32,34)
• InChIKey: ZVOXIKBUFWMEEM-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 128.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.72
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzyltriazol-4-yl)-N-[2-(1-cyclopropylsulfonylpyrazol-3-yl)-3-methyl-4H-pyrimidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine?

The IUPAC name of 3-(2-benzyltriazol-4-yl)-N-[2-(1-cyclopropylsulfonylpyrazol-3-yl)-3-methyl-4H-pyrimidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine (CID 129271090) is 3-(2-benzyltriazol-4-yl)-N-[2-(1-cyclopropylsulfonylpyrazol-3-yl)-3-methyl-4H-pyrimidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine.

What is the SMILES notation for 3-(2-benzyltriazol-4-yl)-N-[2-(1-cyclopropylsulfonylpyrazol-3-yl)-3-methyl-4H-pyrimidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine?

The canonical SMILES for 3-(2-benzyltriazol-4-yl)-N-[2-(1-cyclopropylsulfonylpyrazol-3-yl)-3-methyl-4H-pyrimidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine is CC(C)n1cc(-c2cnn(Cc3ccccc3)n2)c2cnc(NC3C=CN=C(c4ccn(S(=O)(=O)C5CC5)n4)N3C)cc21.

What is the InChIKey of 3-(2-benzyltriazol-4-yl)-N-[2-(1-cyclopropylsulfonylpyrazol-3-yl)-3-methyl-4H-pyrimidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine?

The InChIKey is ZVOXIKBUFWMEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N10O2S/c1-20(2)38-19-24(26-17-33-39(35-26)18-21-7-5-4-6-8-21)23-16-32-28(15-27(23)38)34-29-11-13-31-30(37(29)3)25-12-14-40(36-25)43(41,42)22-9-10-22/h4-8,11-17,19-20,22,29H,9-10,18H2,1-3H3,(H,32,34).

What are the key properties of 3-(2-benzyltriazol-4-yl)-N-[2-(1-cyclopropylsulfonylpyrazol-3-yl)-3-methyl-4H-pyrimidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine?

3-(2-benzyltriazol-4-yl)-N-[2-(1-cyclopropylsulfonylpyrazol-3-yl)-3-methyl-4H-pyrimidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine has a molecular weight of 596.72 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-benzyltriazol-4-yl)-N-[2-(1-cyclopropylsulfonylpyrazol-3-yl)-3-methyl-4H-pyrimidin-4-yl]-1-propan-2-ylpyrrolo[3,2-c]pyridin-6-amine is sourced from PubChem (CID 129271090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).