2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide

C27H27N7O3 — CID 158711655

IUPAC2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide
SMILESC=CC(=O)CCC(=O)Nc1cccc(NC(=O)c2cnc(Nc3ccc(C#N)cc3)nc2NCCC)c1
InChIInChI=1S/C27H27N7O3/c1-3-14-29-25-23(17-30-27(34-25)33-19-10-8-18(16-28)9-11-19)26(37)32-21-7-5-6-20(15-21)31-24(36)13-12-22(35)4-2/h4-11,15,17H,2-3,12-14H2,1H3,(H,31,36)(H,32,37)(H2,29,30,33,34)
InChIKeyFEXUVBYITOZABO-UHFFFAOYSA-N
MW497.56 g/mol
LogP4.64
Rot. Bonds12

About 2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide

2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide (PubChem CID 158711655) has the molecular formula C27H27N7O3 and a molecular weight of 497.56 g/mol. Its IUPAC name is 2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide
PubChem CID158711655
Molecular FormulaC27H27N7O3
Molecular Weight497.56 g/mol
Exact Mass497.22
IUPAC Name2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide
SMILESC=CC(=O)CCC(=O)Nc1cccc(NC(=O)c2cnc(Nc3ccc(C#N)cc3)nc2NCCC)c1
InChIInChI=1S/C27H27N7O3/c1-3-14-29-25-23(17-30-27(34-25)33-19-10-8-18(16-28)9-11-19)26(37)32-21-7-5-6-20(15-21)31-24(36)13-12-22(35)4-2/h4-11,15,17H,2-3,12-14H2,1H3,(H,31,36)(H,32,37)(H2,29,30,33,34)
InChIKeyFEXUVBYITOZABO-UHFFFAOYSA-N
XLogP4.64
TPSA148.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.56
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-chloro-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 147731482
2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide
CID 90052474
N-[2,4-dimethyl-5-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 152813449
N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 148683748
N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoylamino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 90052252
N-(3-chlorophenyl)-2-(4-cyanoanilino)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidine-5-carboxamide
CID 24763105
N-[3-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 90051827
tert-butyl 6-[3-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]prop-2-ynylamino]-6-oxohexanoate
CID 153188837
2-(3-fluoroanilino)-4-(propylamino)pyrimidine-5-carbonyl chloride
CID 90052201
3-(4-cyanoanilino)-N-(3-methylphenyl)propanamide
CID 109034224
N-[3-[[5-acetyl-2-[4-(2-methoxyethoxy)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide;methane
CID 159775292
5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]-N-[1-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-2-methylpropan-2-yl]pent-4-ynamide
CID 90052771

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide (CID 158711655) is 2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide is C=CC(=O)CCC(=O)Nc1cccc(NC(=O)c2cnc(Nc3ccc(C#N)cc3)nc2NCCC)c1.
What is the InChIKey of 2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide?
The InChIKey is FEXUVBYITOZABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O3/c1-3-14-29-25-23(17-30-27(34-25)33-19-10-8-18(16-28)9-11-19)26(37)32-21-7-5-6-20(15-21)31-24(36)13-12-22(35)4-2/h4-11,15,17H,2-3,12-14H2,1H3,(H,31,36)(H,32,37)(H2,29,30,33,34).
What are the key properties of 2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide?
2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 4.64, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanoanilino)-N-[3-(4-oxohex-5-enoylamino)phenyl]-4-(propylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 158711655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).