(E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

C30H44N10O2 — CID 163643442

IUPAC(E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
SMILES[H]/N=C(\C)c1cc(Nc2ncc(C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c(NCCC)n2)cnc1NC
InChIInChI=1S/C30H44N10O2/c1-8-15-33-27-23(19-36-30(38-27)37-24-18-25(21(2)31)28(32-4)35-20-24)13-10-9-11-16-34-29(42)22(3)40(7)26(41)14-12-17-39(5)6/h12,14,18-20,22,31H,8-9,11,15-17H2,1-7H3,(H,32,35)(H,34,42)(H2,33,36,37,38)/b14-12+,31-21+/t22-/m0/s1
InChIKeyIGGDPPPKJKJEBQ-MFIBXXODSA-N
MW576.75 g/mol
LogP3.08
Rot. Bonds15

About (E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

(E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (PubChem CID 163643442) has the molecular formula C30H44N10O2 and a molecular weight of 576.75 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
PubChem CID163643442
Molecular FormulaC30H44N10O2
Molecular Weight576.75 g/mol
Exact Mass576.36
IUPAC Name(E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
SMILES[H]/N=C(\C)c1cc(Nc2ncc(C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c(NCCC)n2)cnc1NC
InChIInChI=1S/C30H44N10O2/c1-8-15-33-27-23(19-36-30(38-27)37-24-18-25(21(2)31)28(32-4)35-20-24)13-10-9-11-16-34-29(42)22(3)40(7)26(41)14-12-17-39(5)6/h12,14,18-20,22,31H,8-9,11,15-17H2,1-7H3,(H,32,35)(H,34,42)(H2,33,36,37,38)/b14-12+,31-21+/t22-/m0/s1
InChIKeyIGGDPPPKJKJEBQ-MFIBXXODSA-N
XLogP3.08
TPSA151.26 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.75
LogP ≤ 53.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide 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

(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-[(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
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-[(2S)-1-[5-[2-[[1-(2-methoxyethyl)pyrazolo[3,4-b]pyridin-5-yl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
CID 123479678
(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
(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
(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-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(2-methoxyethylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 90053499
4-(dimethylamino)-N-[(2S)-1-[5-[4-(3-methoxypropylamino)-2-[(2-methoxy-4-pyridinyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
CID 123490766
N-[(2S)-1-[5-[2-(4-cyanoanilino)-4-(4-fluoroanilino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 123327666
(2S)-2-[[(E)-4-(dimethylamino)-1-hydroxybut-2-enyl]-methylamino]-N-[5-[2-[(6-methyl-3-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide
CID 163968937
ethyl 4-[[5-[5-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]pent-1-ynyl]-4-(propylamino)pyrimidin-2-yl]amino]indazole-1-carboxylate
CID 90052916

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?
The IUPAC name of (E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (CID 163643442) is (E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide.
What is the SMILES notation for (E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?
The canonical SMILES for (E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is [H]/N=C(\C)c1cc(Nc2ncc(C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c(NCCC)n2)cnc1NC.
What is the InChIKey of (E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?
The InChIKey is IGGDPPPKJKJEBQ-MFIBXXODSA-N. The full InChI is InChI=1S/C30H44N10O2/c1-8-15-33-27-23(19-36-30(38-27)37-24-18-25(21(2)31)28(32-4)35-20-24)13-10-9-11-16-34-29(42)22(3)40(7)26(41)14-12-17-39(5)6/h12,14,18-20,22,31H,8-9,11,15-17H2,1-7H3,(H,32,35)(H,34,42)(H2,33,36,37,38)/b14-12+,31-21+/t22-/m0/s1.
What are the key properties of (E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?
(E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide has a molecular weight of 576.75 g/mol, XLogP of 3.08, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-N-[(2S)-1-[5-[2-[[5-ethanimidoyl-6-(methylamino)-3-pyridinyl]amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 163643442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).