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

C32H30ClN7O2 — CID 74220557

IUPACN-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(C)c5ccccc45)n3)c2)cc1
InChIInChI=1S/C32H30ClN7O2/c1-39(2)17-7-12-29(41)35-22-15-13-21(14-16-22)31(42)36-23-8-6-9-24(18-23)37-32-34-19-27(33)30(38-32)26-20-40(3)28-11-5-4-10-25(26)28/h4-16,18-20H,17H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38)/b12-7+
InChIKeyZHQRVBKMSQSDNB-KPKJPENVSA-N
MW580.09 g/mol
LogP6.34
Rot. Bonds9

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

N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (PubChem CID 74220557) has the molecular formula C32H30ClN7O2 and a molecular weight of 580.09 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
PubChem CID74220557
Molecular FormulaC32H30ClN7O2
Molecular Weight580.09 g/mol
Exact Mass579.21
IUPAC NameN-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(C)c5ccccc45)n3)c2)cc1
InChIInChI=1S/C32H30ClN7O2/c1-39(2)17-7-12-29(41)35-22-15-13-21(14-16-22)31(42)36-23-8-6-9-24(18-23)37-32-34-19-27(33)30(38-32)26-20-40(3)28-11-5-4-10-25(26)28/h4-16,18-20H,17H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38)/b12-7+
InChIKeyZHQRVBKMSQSDNB-KPKJPENVSA-N
XLogP6.34
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.09
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The IUPAC name of N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide (CID 74220557) is N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The canonical SMILES for N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4cn(C)c5ccccc45)n3)c2)cc1.
What is the InChIKey of N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
The InChIKey is ZHQRVBKMSQSDNB-KPKJPENVSA-N. The full InChI is InChI=1S/C32H30ClN7O2/c1-39(2)17-7-12-29(41)35-22-15-13-21(14-16-22)31(42)36-23-8-6-9-24(18-23)37-32-34-19-27(33)30(38-32)26-20-40(3)28-11-5-4-10-25(26)28/h4-16,18-20H,17H2,1-3H3,(H,35,41)(H,36,42)(H,34,37,38)/b12-7+.
What are the key properties of N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide?
N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide has a molecular weight of 580.09 g/mol, XLogP of 6.34, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide is sourced from PubChem (CID 74220557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).