N-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

C33H44N10O3 — CID 90052006

IUPACN-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
SMILESCCCNc1nc(NCCc2ccncc2)ncc1C(=O)Nc1cccc(NC(=O)CNC(=O)/C=C/CN2CC(C)NC(C)C2)c1
InChIInChI=1S/C33H44N10O3/c1-4-13-35-31-28(19-38-33(42-31)36-16-12-25-10-14-34-15-11-25)32(46)41-27-8-5-7-26(18-27)40-30(45)20-37-29(44)9-6-17-43-21-23(2)39-24(3)22-43/h5-11,14-15,18-19,23-24,39H,4,12-13,16-17,20-22H2,1-3H3,(H,37,44)(H,40,45)(H,41,46)(H2,35,36,38,42)/b9-6+
InChIKeyIEZQTOYQTKHBSS-RMKNXTFCSA-N
MW628.78 g/mol
LogP2.89
Rot. Bonds15

About N-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

N-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (PubChem CID 90052006) has the molecular formula C33H44N10O3 and a molecular weight of 628.78 g/mol. Its IUPAC name is N-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
PubChem CID90052006
Molecular FormulaC33H44N10O3
Molecular Weight628.78 g/mol
Exact Mass628.36
IUPAC NameN-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
SMILESCCCNc1nc(NCCc2ccncc2)ncc1C(=O)Nc1cccc(NC(=O)CNC(=O)/C=C/CN2CC(C)NC(C)C2)c1
InChIInChI=1S/C33H44N10O3/c1-4-13-35-31-28(19-38-33(42-31)36-16-12-25-10-14-34-15-11-25)32(46)41-27-8-5-7-26(18-27)40-30(45)20-37-29(44)9-6-17-43-21-23(2)39-24(3)22-43/h5-11,14-15,18-19,23-24,39H,4,12-13,16-17,20-22H2,1-3H3,(H,37,44)(H,40,45)(H,41,46)(H2,35,36,38,42)/b9-6+
InChIKeyIEZQTOYQTKHBSS-RMKNXTFCSA-N
XLogP2.89
TPSA165.30 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 52.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (CID 90052006) is N-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is CCCNc1nc(NCCc2ccncc2)ncc1C(=O)Nc1cccc(NC(=O)CNC(=O)/C=C/CN2CC(C)NC(C)C2)c1.
What is the InChIKey of N-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
The InChIKey is IEZQTOYQTKHBSS-RMKNXTFCSA-N. The full InChI is InChI=1S/C33H44N10O3/c1-4-13-35-31-28(19-38-33(42-31)36-16-12-25-10-14-34-15-11-25)32(46)41-27-8-5-7-26(18-27)40-30(45)20-37-29(44)9-6-17-43-21-23(2)39-24(3)22-43/h5-11,14-15,18-19,23-24,39H,4,12-13,16-17,20-22H2,1-3H3,(H,37,44)(H,40,45)(H,41,46)(H2,35,36,38,42)/b9-6+.
What are the key properties of N-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?
N-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide has a molecular weight of 628.78 g/mol, XLogP of 2.89, 15 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[(E)-4-(3,5-dimethylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 90052006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).