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

C25H29ClN8O2 — CID 122514683

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

N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 122514683) has the molecular formula C25H29ClN8O2 and a molecular weight of 509.01 g/mol. Its IUPAC name is N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• PubChem CID: 122514683
• Molecular Formula: C25H29ClN8O2
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.21
• IUPAC Name: N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• SMILES: CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@H]2CC[C@@H](Nc3ncc(Cl)c(-c4ccn[nH]4)n3)C2)cc1
• InChI: InChI=1S/C25H29ClN8O2/c1-34(2)13-3-4-22(35)29-17-7-5-16(6-8-17)24(36)30-18-9-10-19(14-18)31-25-27-15-20(26)23(32-25)21-11-12-28-33-21/h3-8,11-12,15,18-19H,9-10,13-14H2,1-2H3,(H,28,33)(H,29,35)(H,30,36)(H,27,31,32)/b4-3+/t18-,19+/m0/s1
• InChIKey: JNANXXJMERSWMF-CZHQAMEJSA-N
• XLogP: 3.34
• TPSA: 127.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
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-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The IUPAC name of N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 122514683) is N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

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

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

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

The InChIKey is JNANXXJMERSWMF-CZHQAMEJSA-N. The full InChI is InChI=1S/C25H29ClN8O2/c1-34(2)13-3-4-22(35)29-17-7-5-16(6-8-17)24(36)30-18-9-10-19(14-18)31-25-27-15-20(26)23(32-25)21-11-12-28-33-21/h3-8,11-12,15,18-19H,9-10,13-14H2,1-2H3,(H,28,33)(H,29,35)(H,30,36)(H,27,31,32)/b4-3+/t18-,19+/m0/s1.

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

N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 509.01 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,3R)-3-[[5-chloro-4-(1H-pyrazol-5-yl)pyrimidin-2-yl]amino]cyclopentyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 122514683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).