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

C21H22FN5OS — CID 59225366

IUPACN-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1C1CC1)c1cccs1
InChIInChI=1S/C21H22FN5OS/c22-15-4-1-5-16(12-15)26-21-25-13-17(14-7-8-14)19(27-21)23-9-3-10-24-20(28)18-6-2-11-29-18/h1-2,4-6,11-14H,3,7-10H2,(H,24,28)(H2,23,25,26,27)
InChIKeyWUDJRFMUYIPXKI-UHFFFAOYSA-N
MW411.51 g/mol
LogP4.53
Rot. Bonds9

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

N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide (PubChem CID 59225366) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
PubChem CID59225366
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC NameN-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
SMILESO=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1C1CC1)c1cccs1
InChIInChI=1S/C21H22FN5OS/c22-15-4-1-5-16(12-15)26-21-25-13-17(14-7-8-14)19(27-21)23-9-3-10-24-20(28)18-6-2-11-29-18/h1-2,4-6,11-14H,3,7-10H2,(H,24,28)(H2,23,25,26,27)
InChIKeyWUDJRFMUYIPXKI-UHFFFAOYSA-N
XLogP4.53
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.53
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
N-(3-((5-Bromo-4-((3-(thiophene-2-carboxamido)propyl)amino)pyrimidin-2-yl)amino)phenyl)pyrrolidine-1-carboxamide
CID 10347359
8-methyl-2-(phenylamino)-6-(thiophen-3-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328638
Pyrido[2,3-d]pyrimidin-7-one deriv. 27
CID 5328640
8-methyl-2-(phenylamino)-6-(thiophen-2-yl)-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5328645
N-[2-(3-pyridinyl)-4-pyrimidinyl]-2-thiophenecarboxamide
CID 1477562
N-[3-[[5-cyclopropyl-2-(2-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
CID 44462961
N-(2-aminophenyl)-4-((4-(thiophen-3-yl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570892
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzo[b]thiophene-3-carboxamide
CID 46886502
4-[2-[(5-Thiophen-3-yl-2-pyridinyl)amino]-4-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]benzamide
CID 168279233
2-(2,3-Dimethyl-phenylamino)-N-thiophen-2-ylmethyl-nicotinamide
CID 1441125

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide (CID 59225366) is N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide is O=C(NCCCNc1nc(Nc2cccc(F)c2)ncc1C1CC1)c1cccs1.
What is the InChIKey of N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
The InChIKey is WUDJRFMUYIPXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5OS/c22-15-4-1-5-16(12-15)26-21-25-13-17(14-7-8-14)19(27-21)23-9-3-10-24-20(28)18-6-2-11-29-18/h1-2,4-6,11-14H,3,7-10H2,(H,24,28)(H2,23,25,26,27).
What are the key properties of N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide?
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide has a molecular weight of 411.51 g/mol, XLogP of 4.53, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 59225366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).