4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C25H26N6O2S — CID 6615566

IUPAC4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(N2CCN(c3ncnc4sc(C(=O)NCc5ccccn5)c(C)c34)CC2)cc1
InChIInChI=1S/C25H26N6O2S/c1-17-21-23(31-13-11-30(12-14-31)19-6-8-20(33-2)9-7-19)28-16-29-25(21)34-22(17)24(32)27-15-18-5-3-4-10-26-18/h3-10,16H,11-15H2,1-2H3,(H,27,32)
InChIKeySSTQNUQJEMDDPI-UHFFFAOYSA-N
MW474.59 g/mol
LogP3.66
Rot. Bonds6

About 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 6615566) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID6615566
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC Name4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(N2CCN(c3ncnc4sc(C(=O)NCc5ccccn5)c(C)c34)CC2)cc1
InChIInChI=1S/C25H26N6O2S/c1-17-21-23(31-13-11-30(12-14-31)19-6-8-20(33-2)9-7-19)28-16-29-25(21)34-22(17)24(32)27-15-18-5-3-4-10-26-18/h3-10,16H,11-15H2,1-2H3,(H,27,32)
InChIKeySSTQNUQJEMDDPI-UHFFFAOYSA-N
XLogP3.66
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 6615566) is 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(N2CCN(c3ncnc4sc(C(=O)NCc5ccccn5)c(C)c34)CC2)cc1.
What is the InChIKey of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SSTQNUQJEMDDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-17-21-23(31-13-11-30(12-14-31)19-6-8-20(33-2)9-7-19)28-16-29-25(21)34-22(17)24(32)27-15-18-5-3-4-10-26-18/h3-10,16H,11-15H2,1-2H3,(H,27,32).
What are the key properties of 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxyphenyl)piperazin-1-yl]-5-methyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 6615566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).