4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide

C24H28N8O — CID 71155783

About 4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide

4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide (PubChem CID 71155783) has the molecular formula C24H28N8O and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide
• PubChem CID: 71155783
• Molecular Formula: C24H28N8O
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.24
• IUPAC Name: 4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide
• SMILES: CC[C@@H](C)NC(=O)c1ccc(N2CC(CN)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)cc1
• InChI: InChI=1S/C24H28N8O/c1-3-16(2)30-23(33)17-4-6-19(7-5-17)31-13-24(12-25,14-31)32-11-18(10-29-32)21-20-8-9-26-22(20)28-15-27-21/h4-11,15-16H,3,12-14,25H2,1-2H3,(H,30,33)(H,26,27,28)/t16-/m1/s1
• InChIKey: SLRNERREFQTROO-MRXNPFEDSA-N
• XLogP: 2.52
• TPSA: 117.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide?

The IUPAC name of 4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide (CID 71155783) is 4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide.

What is the SMILES notation for 4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide?

The canonical SMILES for 4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide is CC[C@@H](C)NC(=O)c1ccc(N2CC(CN)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)cc1.

What is the InChIKey of 4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide?

The InChIKey is SLRNERREFQTROO-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28N8O/c1-3-16(2)30-23(33)17-4-6-19(7-5-17)31-13-24(12-25,14-31)32-11-18(10-29-32)21-20-8-9-26-22(20)28-15-27-21/h4-11,15-16H,3,12-14,25H2,1-2H3,(H,30,33)(H,26,27,28)/t16-/m1/s1.

What are the key properties of 4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide?

4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide has a molecular weight of 444.54 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(aminomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-[(2R)-butan-2-yl]benzamide is sourced from PubChem (CID 71155783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).