N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide

C18H17BrFN5OS — CID 71461446

IUPACN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)c1cccs1
InChIInChI=1S/C18H17BrFN5OS/c19-14-11-23-18(24-13-5-1-4-12(20)10-13)25-16(14)21-7-3-8-22-17(26)15-6-2-9-27-15/h1-2,4-6,9-11H,3,7-8H2,(H,22,26)(H2,21,23,24,25)
InChIKeyVDDFCDUWOMCJQP-UHFFFAOYSA-N
MW450.34 g/mol
LogP4.42
Rot. Bonds8

About N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide

N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide (PubChem CID 71461446) has the molecular formula C18H17BrFN5OS and a molecular weight of 450.34 g/mol. Its IUPAC name is N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
PubChem CID71461446
Molecular FormulaC18H17BrFN5OS
Molecular Weight450.34 g/mol
Exact Mass449.03
IUPAC NameN-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)c1cccs1
InChIInChI=1S/C18H17BrFN5OS/c19-14-11-23-18(24-13-5-1-4-12(20)10-13)25-16(14)21-7-3-8-22-17(26)15-6-2-9-27-15/h1-2,4-6,9-11H,3,7-8H2,(H,22,26)(H2,21,23,24,25)
InChIKeyVDDFCDUWOMCJQP-UHFFFAOYSA-N
XLogP4.42
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.34
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

8-ethyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328648
N-(3-((5-Iodo-4-((3-((2-thienylcarbonyl)amino)propyl)amino)-2-pyrimidinyl)amino)phenyl)-1-pyrrolidinecarboxamide
CID 10077147
8-methyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328638
8-methyl-2-(phenylamino)-6-(thiophen-2-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328645
N-(3-((5-Bromo-4-((3-(thiophene-2-carboxamido)propyl)amino)pyrimidin-2-yl)amino)phenyl)pyrrolidine-1-carboxamide
CID 10347359
N-[3-[[5-cyclopropyl-2-(2-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
CID 44462961
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
CID 59225366
2-(Ethylamino)-8-phenyl-6-thiophen-2-ylpteridin-7-one
CID 3232935
2-Anilino-8-(thiophen-2-ylmethyl)pteridin-7-one
CID 3235068
N-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]-1-benzothiophene-2-carboxamide
CID 44525965
N-(4-fluorophenethyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 11348837
N-(4-fluorobenzyl)-5-(2-(methylamino)pyrimidin-4-yl)thiophene-2-carboxamide
CID 11522988

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide (CID 71461446) is N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide is O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1Br)c1cccs1.
What is the InChIKey of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is VDDFCDUWOMCJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFN5OS/c19-14-11-23-18(24-13-5-1-4-12(20)10-13)25-16(14)21-7-3-8-22-17(26)15-6-2-9-27-15/h1-2,4-6,9-11H,3,7-8H2,(H,22,26)(H2,21,23,24,25).
What are the key properties of N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 450.34 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 71461446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).