N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide

C27H28ClFN6OS — CID 59354172

IUPACN-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCN(C)CCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C27H28ClFN6OS/c1-35(2)14-6-13-30-25-20(17-32-27(34-25)33-19-9-10-22(29)21(28)15-19)23-11-12-24(37-23)26(36)31-16-18-7-4-3-5-8-18/h3-5,7-12,15,17H,6,13-14,16H2,1-2H3,(H,31,36)(H2,30,32,33,34)
InChIKeyNPQBPSZLNKQDCC-UHFFFAOYSA-N
MW539.08 g/mol
LogP6.03
Rot. Bonds11

About N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide

N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide (PubChem CID 59354172) has the molecular formula C27H28ClFN6OS and a molecular weight of 539.08 g/mol. Its IUPAC name is N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide
PubChem CID59354172
Molecular FormulaC27H28ClFN6OS
Molecular Weight539.08 g/mol
Exact Mass538.17
IUPAC NameN-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide
SMILESCN(C)CCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc(C(=O)NCc2ccccc2)s1
InChIInChI=1S/C27H28ClFN6OS/c1-35(2)14-6-13-30-25-20(17-32-27(34-25)33-19-9-10-22(29)21(28)15-19)23-11-12-24(37-23)26(36)31-16-18-7-4-3-5-8-18/h3-5,7-12,15,17H,6,13-14,16H2,1-2H3,(H,31,36)(H2,30,32,33,34)
InChIKeyNPQBPSZLNKQDCC-UHFFFAOYSA-N
XLogP6.03
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.08
LogP ≤ 56.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3,5-dichloroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
CID 59354167
4-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]-N-ethylbenzamide
CID 59353251
2-N-(3-chloro-4-fluorophenyl)-5-(2,6-dimethoxy-4-pyridinyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 59353681
5-[2-[3,5-bis(trifluoromethyl)anilino]-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
CID 59354565
5-[2-(4-chloro-2-methoxy-5-methylanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxylic acid
CID 59353358
2-N-(3-chloro-4-fluorophenyl)-5-(2,3-dihydro-1-benzofuran-2-yl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 90863021
N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 45488377
5-[4-(2-acetamidoethylamino)-2-(3-chloro-4-fluoroanilino)pyrimidin-5-yl]pyridine-3-carboxylic acid
CID 59353716
N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 59354098
N-benzyl-2-(3,4-dichloroanilino)pyrimidine-4-carboxamide
CID 109303884
2-(benzylamino)-N-(3-chloro-4-fluorophenyl)pyrimidine-5-carboxamide
CID 109255462
3-[3-[2-(3-chloro-4-fluoroanilino)-4-[2-(4-methyl-1,3-thiazol-5-yl)ethylamino]pyrimidin-5-yl]phenyl]prop-2-enoic acid
CID 68646707

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide?
The IUPAC name of N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide (CID 59354172) is N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide is CN(C)CCCNc1nc(Nc2ccc(F)c(Cl)c2)ncc1-c1ccc(C(=O)NCc2ccccc2)s1.
What is the InChIKey of N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide?
The InChIKey is NPQBPSZLNKQDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6OS/c1-35(2)14-6-13-30-25-20(17-32-27(34-25)33-19-9-10-22(29)21(28)15-19)23-11-12-24(37-23)26(36)31-16-18-7-4-3-5-8-18/h3-5,7-12,15,17H,6,13-14,16H2,1-2H3,(H,31,36)(H2,30,32,33,34).
What are the key properties of N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide?
N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide has a molecular weight of 539.08 g/mol, XLogP of 6.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[2-(3-chloro-4-fluoroanilino)-4-[3-(dimethylamino)propylamino]pyrimidin-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59354172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).