4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide

C25H33N9O — CID 77438032

About 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide (PubChem CID 77438032) has the molecular formula C25H33N9O and a molecular weight of 475.60 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide
• PubChem CID: 77438032
• Molecular Formula: C25H33N9O
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.28
• IUPAC Name: 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide
• SMILES: CC(C)C(C)NC(=O)N1CCN(C2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1
• InChI: InChI=1S/C25H33N9O/c1-17(2)18(3)31-24(35)33-10-8-32(9-11-33)20-12-25(13-20,5-6-26)34-15-19(14-30-34)22-21-4-7-27-23(21)29-16-28-22/h4,7,14-18,20H,5,8-13H2,1-3H3,(H,31,35)(H,27,28,29)
• InChIKey: MHNPSQZGCUXMEV-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 118.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide?

The IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide (CID 77438032) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide?

The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide is CC(C)C(C)NC(=O)N1CCN(C2CC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)CC1.

What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide?

The InChIKey is MHNPSQZGCUXMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N9O/c1-17(2)18(3)31-24(35)33-10-8-32(9-11-33)20-12-25(13-20,5-6-26)34-15-19(14-30-34)22-21-4-7-27-23(21)29-16-28-22/h4,7,14-18,20H,5,8-13H2,1-3H3,(H,31,35)(H,27,28,29).

What are the key properties of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide?

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide has a molecular weight of 475.60 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]-N-(3-methylbutan-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 77438032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).