1-[(2R)-2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]indole-1-carbonyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile

C29H30N8O2 — CID 175198605

About 1-[(2R)-2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]indole-1-carbonyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile

1-[(2R)-2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]indole-1-carbonyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile (PubChem CID 175198605) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 1-[(2R)-2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]indole-1-carbonyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[(2R)-2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]indole-1-carbonyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile
• PubChem CID: 175198605
• Molecular Formula: C29H30N8O2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.25
• IUPAC Name: 1-[(2R)-2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]indole-1-carbonyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile
• SMILES: Cc1cnc(Nc2ccc3c(ccn3C(=O)[C@H]3CCCN3C(=O)C3(C#N)CC3)c2)nc1-c1cnn(C(C)C)c1
• InChI: InChI=1S/C29H30N8O2/c1-18(2)37-16-21(15-32-37)25-19(3)14-31-28(34-25)33-22-6-7-23-20(13-22)8-12-35(23)26(38)24-5-4-11-36(24)27(39)29(17-30)9-10-29/h6-8,12-16,18,24H,4-5,9-11H2,1-3H3,(H,31,33,34)/t24-/m1/s1
• InChIKey: HQDBHMNUVPERFK-XMMPIXPASA-N
• XLogP: 4.86
• TPSA: 121.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]indole-1-carbonyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[(2R)-2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]indole-1-carbonyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile (CID 175198605) is 1-[(2R)-2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]indole-1-carbonyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[(2R)-2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]indole-1-carbonyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[(2R)-2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]indole-1-carbonyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile is Cc1cnc(Nc2ccc3c(ccn3C(=O)[C@H]3CCCN3C(=O)C3(C#N)CC3)c2)nc1-c1cnn(C(C)C)c1.

What is the InChIKey of 1-[(2R)-2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]indole-1-carbonyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile?

The InChIKey is HQDBHMNUVPERFK-XMMPIXPASA-N. The full InChI is InChI=1S/C29H30N8O2/c1-18(2)37-16-21(15-32-37)25-19(3)14-31-28(34-25)33-22-6-7-23-20(13-22)8-12-35(23)26(38)24-5-4-11-36(24)27(39)29(17-30)9-10-29/h6-8,12-16,18,24H,4-5,9-11H2,1-3H3,(H,31,33,34)/t24-/m1/s1.

What are the key properties of 1-[(2R)-2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]indole-1-carbonyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile?

1-[(2R)-2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]indole-1-carbonyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile has a molecular weight of 522.61 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[5-[[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]indole-1-carbonyl]pyrrolidine-1-carbonyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 175198605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).