N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide

C24H27ClN8O2 — CID 144833031

About N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide

N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide (PubChem CID 144833031) has the molecular formula C24H27ClN8O2 and a molecular weight of 494.99 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide
• PubChem CID: 144833031
• Molecular Formula: C24H27ClN8O2
• Molecular Weight: 494.99 g/mol
• Exact Mass: 494.19
• IUPAC Name: N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide
• SMILES: CNC/C=C/C(=O)Nc1ccc(C(=O)NC2CCC(Nc3ncc(Cl)c(-c4ccn[nH]4)n3)C2)cc1
• InChI: InChI=1S/C24H27ClN8O2/c1-26-11-2-3-21(34)29-16-6-4-15(5-7-16)23(35)30-17-8-9-18(13-17)31-24-27-14-19(25)22(32-24)20-10-12-28-33-20/h2-7,10,12,14,17-18,26H,8-9,11,13H2,1H3,(H,28,33)(H,29,34)(H,30,35)(H,27,31,32)/b3-2+
• InChIKey: HDIYANDRJVOOLU-NSCUHMNNSA-N
• XLogP: 3.00
• TPSA: 136.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.99
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide?

The IUPAC name of N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide (CID 144833031) is N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide.

What is the SMILES notation for N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide?

The canonical SMILES for N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide is CNC/C=C/C(=O)Nc1ccc(C(=O)NC2CCC(Nc3ncc(Cl)c(-c4ccn[nH]4)n3)C2)cc1.

What is the InChIKey of N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide?

The InChIKey is HDIYANDRJVOOLU-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H27ClN8O2/c1-26-11-2-3-21(34)29-16-6-4-15(5-7-16)23(35)30-17-8-9-18(13-17)31-24-27-14-19(25)22(32-24)20-10-12-28-33-20/h2-7,10,12,14,17-18,26H,8-9,11,13H2,1H3,(H,28,33)(H,29,34)(H,30,35)(H,27,31,32)/b3-2+.

What are the key properties of N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide?

N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide has a molecular weight of 494.99 g/mol, XLogP of 3.00, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(methylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 144833031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).