4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C25H29N7O4 — CID 139576116

IUPAC4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(N(C(=O)C=C)C4CC4)n3)cc2OC)CC1
InChIInChI=1S/C25H29N7O4/c1-4-21(33)31-12-10-30(11-13-31)19-9-6-16(14-20(19)36-3)28-25-27-15-18(23(26)35)24(29-25)32(17-7-8-17)22(34)5-2/h4-6,9,14-15,17H,1-2,7-8,10-13H2,3H3,(H2,26,35)(H,27,28,29)
InChIKeyYRVXIGBIMHGSBU-UHFFFAOYSA-N
MW491.55 g/mol
LogP1.84
Rot. Bonds9

About 4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 139576116) has the molecular formula C25H29N7O4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
PubChem CID139576116
Molecular FormulaC25H29N7O4
Molecular Weight491.55 g/mol
Exact Mass491.23
IUPAC Name4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
SMILESC=CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(N(C(=O)C=C)C4CC4)n3)cc2OC)CC1
InChIInChI=1S/C25H29N7O4/c1-4-21(33)31-12-10-30(11-13-31)19-9-6-16(14-20(19)36-3)28-25-27-15-18(23(26)35)24(29-25)32(17-7-8-17)22(34)5-2/h4-6,9,14-15,17H,1-2,7-8,10-13H2,3H3,(H2,26,35)(H,27,28,29)
InChIKeyYRVXIGBIMHGSBU-UHFFFAOYSA-N
XLogP1.84
TPSA133.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]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

Related Compounds

4-(2,6-dimethylphenyl)-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 69070563
2-[4-(4-acetylpiperazin-1-yl)-3-chloroanilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 44594939
7-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 72712893
N-[3-[[2-[4-(4-ethylpiperazin-1-yl)-3-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 142373603
4-(2-methoxyanilino)-2-[[1-(1-prop-2-enoylpiperidin-3-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155126719
5-chloro-2-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxylic acid
CID 169085574
4-[4-(4-acetylpiperazin-1-yl)-2-methoxy-6-methylanilino]-2-[[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155139197
4-[2-methoxy-6-methyl-4-(methylcarbamoyl)anilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155138929
1-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]indole-3-carboxamide
CID 139408176
2-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-6-oxo-5-(1-prop-2-enoylpyrrolidin-3-yl)phosphanyl-1H-pyrazine-3-carboxamide
CID 163455379
2-[2-[[5-chloro-2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]-N-methyl-2-oxoacetamide
CID 87055100
4-[2-(dimethylamino)-4-methoxy-6-methylanilino]-2-[[1-(1-prop-2-enoylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidine-5-carboxamide
CID 155138819

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 139576116) is 4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is C=CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(N(C(=O)C=C)C4CC4)n3)cc2OC)CC1.
What is the InChIKey of 4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is YRVXIGBIMHGSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O4/c1-4-21(33)31-12-10-30(11-13-31)19-9-6-16(14-20(19)36-3)28-25-27-15-18(23(26)35)24(29-25)32(17-7-8-17)22(34)5-2/h4-6,9,14-15,17H,1-2,7-8,10-13H2,3H3,(H2,26,35)(H,27,28,29).
What are the key properties of 4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide?
4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 491.55 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(prop-2-enoyl)amino]-2-[3-methoxy-4-(4-prop-2-enoylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 139576116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).