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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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).