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

C32H30ClN7O2 — CID 121302690

IUPACN-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N(C)c2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C32H30ClN7O2/c1-39(2)17-7-12-29(41)36-22-15-13-21(14-16-22)31(42)40(3)24-9-6-8-23(18-24)37-32-35-20-27(33)30(38-32)26-19-34-28-11-5-4-10-25(26)28/h4-16,18-20,34H,17H2,1-3H3,(H,36,41)(H,35,37,38)/b12-7+
InChIKeyWCEPKSPQLQRWAD-KPKJPENVSA-N
MW580.09 g/mol
LogP6.35
Rot. Bonds9

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

N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide (PubChem CID 121302690) 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]-N-methylbenzamide.

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]-N-methylbenzamide
PubChem CID121302690
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]-N-methylbenzamide
SMILESCN(C)C/C=C/C(=O)Nc1ccc(C(=O)N(C)c2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIInChI=1S/C32H30ClN7O2/c1-39(2)17-7-12-29(41)36-22-15-13-21(14-16-22)31(42)40(3)24-9-6-8-23(18-24)37-32-35-20-27(33)30(38-32)26-19-34-28-11-5-4-10-25(26)28/h4-16,18-20,34H,17H2,1-3H3,(H,36,41)(H,35,37,38)/b12-7+
InChIKeyWCEPKSPQLQRWAD-KPKJPENVSA-N
XLogP6.35
TPSA106.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.09
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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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]-N-methylbenzamide?
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]-N-methylbenzamide (CID 121302690) is N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide.
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]-N-methylbenzamide?
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]-N-methylbenzamide is CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N(C)c2cccc(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]-N-methylbenzamide?
The InChIKey is WCEPKSPQLQRWAD-KPKJPENVSA-N. The full InChI is InChI=1S/C32H30ClN7O2/c1-39(2)17-7-12-29(41)36-22-15-13-21(14-16-22)31(42)40(3)24-9-6-8-23(18-24)37-32-35-20-27(33)30(38-32)26-19-34-28-11-5-4-10-25(26)28/h4-16,18-20,34H,17H2,1-3H3,(H,36,41)(H,35,37,38)/b12-7+.
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]-N-methylbenzamide?
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-methylbenzamide has a molecular weight of 580.09 g/mol, XLogP of 6.35, 9 rotatable bonds, 3 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]-N-methylbenzamide is sourced from PubChem (CID 121302690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).