4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

C27H29FN6O2S — CID 58413015

IUPAC4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCc2ccncc2)sc2ncnc(Nc3ccc(F)cc3OC3CCCNC3)c12
InChIInChI=1S/C27H29FN6O2S/c1-17-23-25(34-21-7-6-19(28)14-22(21)36-20-5-3-10-30-15-20)32-16-33-27(23)37-24(17)26(35)31-11-2-4-18-8-12-29-13-9-18/h6-9,12-14,16,20,30H,2-5,10-11,15H2,1H3,(H,31,35)(H,32,33,34)
InChIKeyVGQRBJBVNQSPRM-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.77
Rot. Bonds9

About 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413015) has the molecular formula C27H29FN6O2S and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID58413015
Molecular FormulaC27H29FN6O2S
Molecular Weight520.63 g/mol
Exact Mass520.21
IUPAC Name4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCc2ccncc2)sc2ncnc(Nc3ccc(F)cc3OC3CCCNC3)c12
InChIInChI=1S/C27H29FN6O2S/c1-17-23-25(34-21-7-6-19(28)14-22(21)36-20-5-3-10-30-15-20)32-16-33-27(23)37-24(17)26(35)31-11-2-4-18-8-12-29-13-9-18/h6-9,12-14,16,20,30H,2-5,10-11,15H2,1H3,(H,31,35)(H,32,33,34)
InChIKeyVGQRBJBVNQSPRM-UHFFFAOYSA-N
XLogP4.77
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 58413015) is 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCc2ccncc2)sc2ncnc(Nc3ccc(F)cc3OC3CCCNC3)c12.
What is the InChIKey of 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VGQRBJBVNQSPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2S/c1-17-23-25(34-21-7-6-19(28)14-22(21)36-20-5-3-10-30-15-20)32-16-33-27(23)37-24(17)26(35)31-11-2-4-18-8-12-29-13-9-18/h6-9,12-14,16,20,30H,2-5,10-11,15H2,1H3,(H,31,35)(H,32,33,34).
What are the key properties of 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 520.63 g/mol, XLogP of 4.77, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-piperidin-3-yloxyanilino)-5-methyl-N-(3-pyridin-4-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).