2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide

C28H43N9O3 — CID 90052712

IUPAC2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide
SMILESCCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(=O)NCCCNC(C)(C)CNC(=O)/C=C/CN(C)C
InChIInChI=1S/C28H43N9O3/c1-6-14-30-25-22(18-32-27(36-25)35-21-12-10-20(11-13-21)24(29)39)26(40)31-15-8-16-34-28(2,3)19-33-23(38)9-7-17-37(4)5/h7,9-13,18,34H,6,8,14-17,19H2,1-5H3,(H2,29,39)(H,31,40)(H,33,38)(H2,30,32,35,36)/b9-7+
InChIKeyNFBMHCBQIYEKTK-VQHVLOKHSA-N
MW553.71 g/mol
LogP1.86
Rot. Bonds17

About 2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide

2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide (PubChem CID 90052712) has the molecular formula C28H43N9O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide
PubChem CID90052712
Molecular FormulaC28H43N9O3
Molecular Weight553.71 g/mol
Exact Mass553.35
IUPAC Name2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide
SMILESCCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(=O)NCCCNC(C)(C)CNC(=O)/C=C/CN(C)C
InChIInChI=1S/C28H43N9O3/c1-6-14-30-25-22(18-32-27(36-25)35-21-12-10-20(11-13-21)24(29)39)26(40)31-15-8-16-34-28(2,3)19-33-23(38)9-7-17-37(4)5/h7,9-13,18,34H,6,8,14-17,19H2,1-5H3,(H2,29,39)(H,31,40)(H,33,38)(H2,30,32,35,36)/b9-7+
InChIKeyNFBMHCBQIYEKTK-VQHVLOKHSA-N
XLogP1.86
TPSA166.40 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 51.86
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'}

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Related Compounds

2-(4-carbamoylanilino)-N-[3-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoyl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide
CID 90052724
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
N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoylamino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 90052252
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
(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)-N-[2-[5-[2-(4-cyanoanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-2-oxoethyl]-4-(dimethylamino)-N-propylbut-2-enamide
CID 90052360
N-[3-[(2-aminoacetyl)amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 90052169
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
(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
4-(dimethylamino)-N-methyl-N-[2-oxo-2-[5-[4-(propylamino)-2-[4-(triazol-1-ylmethyl)anilino]pyrimidin-5-yl]pent-4-ynylamino]ethyl]but-2-enamide
CID 123661932
tert-butyl N-methyl-N-[2-oxo-2-[3-[[4-(propylamino)-2-(pyridin-4-ylcarbamoylamino)pyrimidine-5-carbonyl]amino]propylamino]ethyl]carbamate
CID 90052555

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide?
The IUPAC name of 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) is 2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide is CCCNc1nc(Nc2ccc(C(N)=O)cc2)ncc1C(=O)NCCCNC(C)(C)CNC(=O)/C=C/CN(C)C.
What is the InChIKey of 2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide?
The InChIKey is NFBMHCBQIYEKTK-VQHVLOKHSA-N. The full InChI is InChI=1S/C28H43N9O3/c1-6-14-30-25-22(18-32-27(36-25)35-21-12-10-20(11-13-21)24(29)39)26(40)31-15-8-16-34-28(2,3)19-33-23(38)9-7-17-37(4)5/h7,9-13,18,34H,6,8,14-17,19H2,1-5H3,(H2,29,39)(H,31,40)(H,33,38)(H2,30,32,35,36)/b9-7+.
What are the key properties of 2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide?
2-(4-carbamoylanilino)-N-[3-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide has a molecular weight of 553.71 g/mol, XLogP of 1.86, 17 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-[[1-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-2-methylpropan-2-yl]amino]propyl]-4-(propylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 90052712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).