2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide

C26H28N4O2S — CID 46482024

IUPAC2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cccc(CN2CCC(NC(=O)c3sc4nc(-c5ccco5)nc(C)c4c3C)CC2)c1
InChIInChI=1S/C26H28N4O2S/c1-16-6-4-7-19(14-16)15-30-11-9-20(10-12-30)28-25(31)23-17(2)22-18(3)27-24(29-26(22)33-23)21-8-5-13-32-21/h4-8,13-14,20H,9-12,15H2,1-3H3,(H,28,31)
InChIKeyVBAXWHWGEPZWLW-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.27
Rot. Bonds5

About 2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide

2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 46482024) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID46482024
Molecular FormulaC26H28N4O2S
Molecular Weight460.60 g/mol
Exact Mass460.19
IUPAC Name2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1cccc(CN2CCC(NC(=O)c3sc4nc(-c5ccco5)nc(C)c4c3C)CC2)c1
InChIInChI=1S/C26H28N4O2S/c1-16-6-4-7-19(14-16)15-30-11-9-20(10-12-30)28-25(31)23-17(2)22-18(3)27-24(29-26(22)33-23)21-8-5-13-32-21/h4-8,13-14,20H,9-12,15H2,1-3H3,(H,28,31)
InChIKeyVBAXWHWGEPZWLW-UHFFFAOYSA-N
XLogP5.27
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide (CID 46482024) is 2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1cccc(CN2CCC(NC(=O)c3sc4nc(-c5ccco5)nc(C)c4c3C)CC2)c1.
What is the InChIKey of 2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VBAXWHWGEPZWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-16-6-4-7-19(14-16)15-30-11-9-20(10-12-30)28-25(31)23-17(2)22-18(3)27-24(29-26(22)33-23)21-8-5-13-32-21/h4-8,13-14,20H,9-12,15H2,1-3H3,(H,28,31).
What are the key properties of 2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide?
2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)-4,5-dimethyl-N-[1-[(3-methylphenyl)methyl]piperidin-4-yl]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 46482024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).