4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide

C33H42N8O2 — CID 123292392

IUPAC4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide
SMILESCCCN(C)c1nc(NCCc2ccncc2)ncc1C#Cc1cccc(NC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C)c1
InChIInChI=1S/C33H42N8O2/c1-7-21-40(5)31-28(24-36-33(38-31)35-20-17-26-15-18-34-19-16-26)14-13-27-10-8-11-29(23-27)37-32(43)25(2)41(6)30(42)12-9-22-39(3)4/h8-12,15-16,18-19,23-25H,7,17,20-22H2,1-6H3,(H,37,43)(H,35,36,38)/t25-/m0/s1
InChIKeyKFNALAFMBORLRT-VWLOTQADSA-N
MW582.75 g/mol
LogP3.68
Rot. Bonds13

About 4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide

4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide (PubChem CID 123292392) has the molecular formula C33H42N8O2 and a molecular weight of 582.75 g/mol. Its IUPAC name is 4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide
PubChem CID123292392
Molecular FormulaC33H42N8O2
Molecular Weight582.75 g/mol
Exact Mass582.34
IUPAC Name4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide
SMILESCCCN(C)c1nc(NCCc2ccncc2)ncc1C#Cc1cccc(NC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C)c1
InChIInChI=1S/C33H42N8O2/c1-7-21-40(5)31-28(24-36-33(38-31)35-20-17-26-15-18-34-19-16-26)14-13-27-10-8-11-29(23-27)37-32(43)25(2)41(6)30(42)12-9-22-39(3)4/h8-12,15-16,18-19,23-25H,7,17,20-22H2,1-6H3,(H,37,43)(H,35,36,38)/t25-/m0/s1
InChIKeyKFNALAFMBORLRT-VWLOTQADSA-N
XLogP3.68
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.75
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide with MolForge

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Related Compounds

(E)-N-[(2S)-1-[5-[2-(3-cyanoanilino)-4-[methyl(propyl)amino]pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 90052986
N-[3-[[(E,2R)-7-(dimethylamino)-2-methyl-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 148788357
tert-butyl N-[(2S)-1-[3-[2-(2-chloro-4-morpholin-4-ylpyrimidin-5-yl)ethynyl]anilino]-1-oxopropan-2-yl]-N-methylcarbamate;tert-butyl N-methyl-N-[(2S)-1-[3-[2-[4-morpholin-4-yl-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]carbamate
CID 160605682
N-[3-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]propanoylamino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
CID 90052252
(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
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-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-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-cyanophenyl)-2-[methyl(propyl)amino]propanamide
CID 43271245
3-[3-[2-[[(2R)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide
CID 167487491
3-[3-[2-[2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoylamino]ethyl]anilino]-6-ethyl-5-[ethyl(methyl)amino]pyrazine-2-carboxamide
CID 170307751
3-[3-[2-[[(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]propanoyl]amino]ethyl]anilino]-6-ethyl-5-[methyl(propan-2-yl)amino]pyrazine-2-carboxamide
CID 167487298

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide?
The IUPAC name of 4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide (CID 123292392) is 4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide.
What is the SMILES notation for 4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide?
The canonical SMILES for 4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide is CCCN(C)c1nc(NCCc2ccncc2)ncc1C#Cc1cccc(NC(=O)[C@H](C)N(C)C(=O)C=CCN(C)C)c1.
What is the InChIKey of 4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide?
The InChIKey is KFNALAFMBORLRT-VWLOTQADSA-N. The full InChI is InChI=1S/C33H42N8O2/c1-7-21-40(5)31-28(24-36-33(38-31)35-20-17-26-15-18-34-19-16-26)14-13-27-10-8-11-29(23-27)37-32(43)25(2)41(6)30(42)12-9-22-39(3)4/h8-12,15-16,18-19,23-25H,7,17,20-22H2,1-6H3,(H,37,43)(H,35,36,38)/t25-/m0/s1.
What are the key properties of 4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide?
4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide has a molecular weight of 582.75 g/mol, XLogP of 3.68, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-methyl-N-[(2S)-1-[3-[2-[4-[methyl(propyl)amino]-2-(2-pyridin-4-ylethylamino)pyrimidin-5-yl]ethynyl]anilino]-1-oxopropan-2-yl]but-2-enamide is sourced from PubChem (CID 123292392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).