N-[2-(aminomethyl)phenyl]-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide

C27H30N10O — CID 175279456

About N-[2-(aminomethyl)phenyl]-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide

N-[2-(aminomethyl)phenyl]-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide (PubChem CID 175279456) has the molecular formula C27H30N10O and a molecular weight of 510.61 g/mol. Its IUPAC name is N-[2-(aminomethyl)phenyl]-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[2-(aminomethyl)phenyl]-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide
• PubChem CID: 175279456
• Molecular Formula: C27H30N10O
• Molecular Weight: 510.61 g/mol
• Exact Mass: 510.26
• IUPAC Name: N-[2-(aminomethyl)phenyl]-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide
• SMILES: N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccccc3CN)CC2)C1
• InChI: InChI=1S/C27H30N10O/c28-9-8-27(37-15-20(14-33-37)24-22-5-10-30-25(22)32-18-31-24)16-36(17-27)21-6-11-35(12-7-21)26(38)34-23-4-2-1-3-19(23)13-29/h1-5,10,14-15,18,21H,6-8,11-13,16-17,29H2,(H,34,38)(H,30,31,32)
• InChIKey: IYMAMEHVZLAQEP-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 144.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.61
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)phenyl]-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide?

The IUPAC name of N-[2-(aminomethyl)phenyl]-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide (CID 175279456) is N-[2-(aminomethyl)phenyl]-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-[2-(aminomethyl)phenyl]-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide?

The canonical SMILES for N-[2-(aminomethyl)phenyl]-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)Nc3ccccc3CN)CC2)C1.

What is the InChIKey of N-[2-(aminomethyl)phenyl]-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide?

The InChIKey is IYMAMEHVZLAQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N10O/c28-9-8-27(37-15-20(14-33-37)24-22-5-10-30-25(22)32-18-31-24)16-36(17-27)21-6-11-35(12-7-21)26(38)34-23-4-2-1-3-19(23)13-29/h1-5,10,14-15,18,21H,6-8,11-13,16-17,29H2,(H,34,38)(H,30,31,32).

What are the key properties of N-[2-(aminomethyl)phenyl]-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide?

N-[2-(aminomethyl)phenyl]-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide has a molecular weight of 510.61 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(aminomethyl)phenyl]-4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 175279456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).