4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

C25H25FN6O3S — CID 46182441

IUPAC4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCN(C(=O)c4cccn4C)CC3)c12
InChIInChI=1S/C25H25FN6O3S/c1-14-20-23(28-13-29-24(20)36-21(14)22(27)33)30-17-6-5-15(26)12-19(17)35-16-7-10-32(11-8-16)25(34)18-4-3-9-31(18)2/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3,(H2,27,33)(H,28,29,30)
InChIKeyPFNMQXOSDZQDRJ-UHFFFAOYSA-N
MW508.58 g/mol
LogP4.00
Rot. Bonds6

About 4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46182441) has the molecular formula C25H25FN6O3S and a molecular weight of 508.58 g/mol. Its IUPAC name is 4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46182441
Molecular FormulaC25H25FN6O3S
Molecular Weight508.58 g/mol
Exact Mass508.17
IUPAC Name4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCN(C(=O)c4cccn4C)CC3)c12
InChIInChI=1S/C25H25FN6O3S/c1-14-20-23(28-13-29-24(20)36-21(14)22(27)33)30-17-6-5-15(26)12-19(17)35-16-7-10-32(11-8-16)25(34)18-4-3-9-31(18)2/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3,(H2,27,33)(H,28,29,30)
InChIKeyPFNMQXOSDZQDRJ-UHFFFAOYSA-N
XLogP4.00
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide (CID 46182441) is 4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(N)=O)sc2ncnc(Nc3ccc(F)cc3OC3CCN(C(=O)c4cccn4C)CC3)c12.
What is the InChIKey of 4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is PFNMQXOSDZQDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O3S/c1-14-20-23(28-13-29-24(20)36-21(14)22(27)33)30-17-6-5-15(26)12-19(17)35-16-7-10-32(11-8-16)25(34)18-4-3-9-31(18)2/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3,(H2,27,33)(H,28,29,30).
What are the key properties of 4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide?
4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 508.58 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-2-[1-(1-methylpyrrole-2-carbonyl)piperidin-4-yl]oxyanilino]-5-methylthieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46182441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).