2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide

C27H39N9O4 — CID 90052724

IUPAC2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide
SMILESCCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(=O)NCCCNC(=O)[C@H](C)NC(=O)/C=C/CN(C)C
InChIInChI=1S/C27H39N9O4/c1-5-13-29-24-21(17-32-27(35-24)34-20-11-9-19(10-12-20)23(28)38)26(40)31-15-7-14-30-25(39)18(2)33-22(37)8-6-16-36(3)4/h6,8-12,17-18H,5,7,13-16H2,1-4H3,(H2,28,38)(H,30,39)(H,31,40)(H,33,37)(H2,29,32,34,35)/b8-6+/t18-/m0/s1
InChIKeyIDDPJDAOALETIT-IWHGQQBYSA-N
MW553.67 g/mol
LogP1.00
Rot. Bonds16

About 2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide

2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide (PubChem CID 90052724) has the molecular formula C27H39N9O4 and a molecular weight of 553.67 g/mol. Its IUPAC name is 2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide
PubChem CID90052724
Molecular FormulaC27H39N9O4
Molecular Weight553.67 g/mol
Exact Mass553.31
IUPAC Name2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide
SMILESCCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(=O)NCCCNC(=O)[C@H](C)NC(=O)/C=C/CN(C)C
InChIInChI=1S/C27H39N9O4/c1-5-13-29-24-21(17-32-27(35-24)34-20-11-9-19(10-12-20)23(28)38)26(40)31-15-7-14-30-25(39)18(2)33-22(37)8-6-16-36(3)4/h6,8-12,17-18H,5,7,13-16H2,1-4H3,(H2,28,38)(H,30,39)(H,31,40)(H,33,37)(H2,29,32,34,35)/b8-6+/t18-/m0/s1
InChIKeyIDDPJDAOALETIT-IWHGQQBYSA-N
XLogP1.00
TPSA183.47 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 51.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide with MolForge

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Related Compounds

2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide
CID 90052712
4-[[5-[5-[[(E)-8-(dimethylamino)-2-methyl-5-oxooct-6-en-2-yl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide
CID 149328945
(2S)-N-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]-2-[[(3E)-5-(dimethylamino)penta-1,3-dien-2-yl]-methylamino]propanamide
CID 122500035
(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-(quinoxalin-6-ylamino)pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide
CID 90053536
(E)-4-(dimethylamino)-N-[(2S)-1-[5-[4-(4-methoxyanilino)-2-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
CID 90053178
N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carboxamide
CID 159104137
4-[[5-[5-[(2-aminoacetyl)amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]benzamide
CID 90052269
2-(4-carbamoylanilino)-4-(propylamino)-N-[3-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]pyrimidine-5-carboxamide
CID 90052474
4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(2-methylindazol-5-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
CID 123701422
4-(dimethylamino)-N-methyl-N-[(2S)-1-oxo-1-[5-[4-(propylamino)-2-[3-(trifluoromethoxy)anilino]pyrimidin-5-yl]pent-4-ynylamino]propan-2-yl]but-2-enamide
CID 123206520
(E)-4-(dimethylamino)-N-methyl-N-[(2S)-1-[5-[2-[(1-methylpyrazol-3-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]but-2-enamide
CID 90052869
N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoylamino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 90052252

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide (CID 90052724) is 2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide is CCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(=O)NCCCNC(=O)[C@H](C)NC(=O)/C=C/CN(C)C.
What is the InChIKey of 2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide?
The InChIKey is IDDPJDAOALETIT-IWHGQQBYSA-N. The full InChI is InChI=1S/C27H39N9O4/c1-5-13-29-24-21(17-32-27(35-24)34-20-11-9-19(10-12-20)23(28)38)26(40)31-15-7-14-30-25(39)18(2)33-22(37)8-6-16-36(3)4/h6,8-12,17-18H,5,7,13-16H2,1-4H3,(H2,28,38)(H,30,39)(H,31,40)(H,33,37)(H2,29,32,34,35)/b8-6+/t18-/m0/s1.
What are the key properties of 2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide?
2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide has a molecular weight of 553.67 g/mol, XLogP of 1.00, 16 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 90052724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).