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

C32H30ClN7O2 — CID 74220759

IUPACN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide
SMILESCN(C)C/C=C/C(=O)NCc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C32H30ClN7O2/c1-40(2)16-6-11-29(41)35-18-21-12-14-22(15-13-21)31(42)37-23-7-5-8-24(17-23)38-32-36-20-27(33)30(39-32)26-19-34-28-10-4-3-9-25(26)28/h3-15,17,19-20,34H,16,18H2,1-2H3,(H,35,41)(H,37,42)(H,36,38,39)/b11-6+
InChIKeyVHEPZOYVQIFCJY-IZZDOVSWSA-N
MW580.09 g/mol
LogP6.01
Rot. Bonds10

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

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide (PubChem CID 74220759) has the molecular formula C32H30ClN7O2 and a molecular weight of 580.09 g/mol. Its IUPAC name is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide
PubChem CID74220759
Molecular FormulaC32H30ClN7O2
Molecular Weight580.09 g/mol
Exact Mass579.21
IUPAC NameN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide
SMILESCN(C)C/C=C/C(=O)NCc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C32H30ClN7O2/c1-40(2)16-6-11-29(41)35-18-21-12-14-22(15-13-21)31(42)37-23-7-5-8-24(17-23)38-32-36-20-27(33)30(39-32)26-19-34-28-10-4-3-9-25(26)28/h3-15,17,19-20,34H,16,18H2,1-2H3,(H,35,41)(H,37,42)(H,36,38,39)/b11-6+
InChIKeyVHEPZOYVQIFCJY-IZZDOVSWSA-N
XLogP6.01
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.09
LogP ≤ 56.01
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-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide?
The IUPAC name of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide (CID 74220759) is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide.
What is the SMILES notation for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide?
The canonical SMILES for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide is CN(C)C/C=C/C(=O)NCc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1.
What is the InChIKey of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide?
The InChIKey is VHEPZOYVQIFCJY-IZZDOVSWSA-N. The full InChI is InChI=1S/C32H30ClN7O2/c1-40(2)16-6-11-29(41)35-18-21-12-14-22(15-13-21)31(42)37-23-7-5-8-24(17-23)38-32-36-20-27(33)30(39-32)26-19-34-28-10-4-3-9-25(26)28/h3-15,17,19-20,34H,16,18H2,1-2H3,(H,35,41)(H,37,42)(H,36,38,39)/b11-6+.
What are the key properties of N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide?
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide has a molecular weight of 580.09 g/mol, XLogP of 6.01, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[[(E)-4-(dimethylamino)but-2-enoyl]amino]methyl]benzamide is sourced from PubChem (CID 74220759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).