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

C32H30ClN7O2 — CID 74221538

IUPACN-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1cccc(NC(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C32H30ClN7O2/c1-20-13-14-23(37-32-35-19-26(33)30(39-32)25-18-34-27-11-5-4-10-24(25)27)17-28(20)38-31(42)21-8-6-9-22(16-21)36-29(41)12-7-15-40(2)3/h4-14,16-19,34H,15H2,1-3H3,(H,36,41)(H,38,42)(H,35,37,39)/b12-7+
InChIKeyZYJJJROZIHDNHW-KPKJPENVSA-N
MW580.09 g/mol
LogP6.64
Rot. Bonds9

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

N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 74221538) has the molecular formula C32H30ClN7O2 and a molecular weight of 580.09 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
PubChem CID74221538
Molecular FormulaC32H30ClN7O2
Molecular Weight580.09 g/mol
Exact Mass579.21
IUPAC NameN-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1cccc(NC(=O)/C=C/CN(C)C)c1
InChIInChI=1S/C32H30ClN7O2/c1-20-13-14-23(37-32-35-19-26(33)30(39-32)25-18-34-27-11-5-4-10-24(25)27)17-28(20)38-31(42)21-8-6-9-22(16-21)36-29(41)12-7-15-40(2)3/h4-14,16-19,34H,15H2,1-3H3,(H,36,41)(H,38,42)(H,35,37,39)/b12-7+
InChIKeyZYJJJROZIHDNHW-KPKJPENVSA-N
XLogP6.64
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.09
LogP ≤ 56.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The IUPAC name of N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 74221538) is N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.
What is the SMILES notation for N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The canonical SMILES for N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is Cc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1NC(=O)c1cccc(NC(=O)/C=C/CN(C)C)c1.
What is the InChIKey of N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The InChIKey is ZYJJJROZIHDNHW-KPKJPENVSA-N. The full InChI is InChI=1S/C32H30ClN7O2/c1-20-13-14-23(37-32-35-19-26(33)30(39-32)25-18-34-27-11-5-4-10-24(25)27)17-28(20)38-31(42)21-8-6-9-22(16-21)36-29(41)12-7-15-40(2)3/h4-14,16-19,34H,15H2,1-3H3,(H,36,41)(H,38,42)(H,35,37,39)/b12-7+.
What are the key properties of N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 580.09 g/mol, XLogP of 6.64, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-methylphenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 74221538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).