(E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide

C24H28N6O2S — CID 166631210

IUPAC(E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(N2CCc3sccc3C2)n1
InChIInChI=1S/C24H28N6O2S/c1-29(2)12-4-5-23(31)26-18-6-7-20(32-3)19(15-18)27-24-25-11-8-22(28-24)30-13-9-21-17(16-30)10-14-33-21/h4-8,10-11,14-15H,9,12-13,16H2,1-3H3,(H,26,31)(H,25,27,28)/b5-4+
InChIKeyQQTRAPHIKYJADU-SNAWJCMRSA-N
MW464.60 g/mol
LogP3.91
Rot. Bonds8

About (E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 166631210) has the molecular formula C24H28N6O2S and a molecular weight of 464.60 g/mol. Its IUPAC name is (E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
PubChem CID166631210
Molecular FormulaC24H28N6O2S
Molecular Weight464.60 g/mol
Exact Mass464.20
IUPAC Name(E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
SMILESCOc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(N2CCc3sccc3C2)n1
InChIInChI=1S/C24H28N6O2S/c1-29(2)12-4-5-23(31)26-18-6-7-20(32-3)19(15-18)27-24-25-11-8-22(28-24)30-13-9-21-17(16-30)10-14-33-21/h4-8,10-11,14-15H,9,12-13,16H2,1-3H3,(H,26,31)(H,25,27,28)/b5-4+
InChIKeyQQTRAPHIKYJADU-SNAWJCMRSA-N
XLogP3.91
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide with MolForge

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Related Compounds

N-[5-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxy-2-pyrrolidin-1-ylphenyl]prop-2-enamide
CID 162691933
1-N-[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]-2-methoxy-4-N,4-N-dimethyl-5-nitrobenzene-1,4-diamine
CID 162691973
(E)-N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
CID 73294507
(E)-N-[3-[[8-cyclopentyl-6-(2,4-difluorophenoxy)-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide
CID 148628250
N-(2-methoxy-5-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888014
(E)-4-(dimethylamino)-N-[5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2,4-dimethoxyphenyl]but-2-enamide
CID 171103705
(E)-N-[1-[2-[[[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 169186964
N-(5-chloro-2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888006
methyl 2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyridine-4-carboxylate
CID 113220688
4-chloro-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[4-(4-methoxyindol-1-yl)pyrimidin-2-yl]amino]phenyl]benzamide
CID 139423019
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine
CID 112899619
N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
CID 112899633

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide (CID 166631210) is (E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide is COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(N2CCc3sccc3C2)n1.
What is the InChIKey of (E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is QQTRAPHIKYJADU-SNAWJCMRSA-N. The full InChI is InChI=1S/C24H28N6O2S/c1-29(2)12-4-5-23(31)26-18-6-7-20(32-3)19(15-18)27-24-25-11-8-22(28-24)30-13-9-21-17(16-30)10-14-33-21/h4-8,10-11,14-15H,9,12-13,16H2,1-3H3,(H,26,31)(H,25,27,28)/b5-4+.
What are the key properties of (E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 464.60 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 166631210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).