N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

C32H38ClN7O2 — CID 154953380

About N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide

N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 154953380) has the molecular formula C32H38ClN7O2 and a molecular weight of 588.16 g/mol. Its IUPAC name is N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• PubChem CID: 154953380
• Molecular Formula: C32H38ClN7O2
• Molecular Weight: 588.16 g/mol
• Exact Mass: 587.28
• IUPAC Name: N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
• SMILES: CC[C@H](CCCCNc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1)NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1
• InChI: InChI=1S/C32H38ClN7O2/c1-4-23(38-31(42)22-14-16-24(17-15-22)37-29(41)13-9-19-40(2)3)10-7-8-18-34-32-36-21-27(33)30(39-32)26-20-35-28-12-6-5-11-25(26)28/h5-6,9,11-17,20-21,23,35H,4,7-8,10,18-19H2,1-3H3,(H,37,41)(H,38,42)(H,34,36,39)/b13-9+/t23-/m1/s1
• InChIKey: SXNRPRUKEQVTGF-LEBWJFOGSA-N
• XLogP: 6.13
• TPSA: 115.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.16
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The IUPAC name of N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 154953380) is N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

What is the SMILES notation for N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The canonical SMILES for N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is CC[C@H](CCCCNc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1)NC(=O)c1ccc(NC(=O)/C=C/CN(C)C)cc1.

What is the InChIKey of N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

The InChIKey is SXNRPRUKEQVTGF-LEBWJFOGSA-N. The full InChI is InChI=1S/C32H38ClN7O2/c1-4-23(38-31(42)22-14-16-24(17-15-22)37-29(41)13-9-19-40(2)3)10-7-8-18-34-32-36-21-27(33)30(39-32)26-20-35-28-12-6-5-11-25(26)28/h5-6,9,11-17,20-21,23,35H,4,7-8,10,18-19H2,1-3H3,(H,37,41)(H,38,42)(H,34,36,39)/b13-9+/t23-/m1/s1.

What are the key properties of N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?

N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 588.16 g/mol, XLogP of 6.13, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-7-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]heptan-3-yl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 154953380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).