N-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

C25H26N6O2S — CID 22330687

IUPACN-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1C
InChIInChI=1S/C25H26N6O2S/c1-16-7-8-19(33-3)18(14-16)29-24(32)22-17(2)21-23(27-15-28-25(21)34-22)31-12-10-30(11-13-31)20-6-4-5-9-26-20/h4-9,14-15H,10-13H2,1-3H3,(H,29,32)
InChIKeyITBCMTQLZOELKS-UHFFFAOYSA-N
MW474.59 g/mol
LogP4.29
Rot. Bonds5

About N-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

N-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 22330687) has the molecular formula C25H26N6O2S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID22330687
Molecular FormulaC25H26N6O2S
Molecular Weight474.59 g/mol
Exact Mass474.18
IUPAC NameN-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)c1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1C
InChIInChI=1S/C25H26N6O2S/c1-16-7-8-19(33-3)18(14-16)29-24(32)22-17(2)21-23(27-15-28-25(21)34-22)31-12-10-30(11-13-31)20-6-4-5-9-26-20/h4-9,14-15H,10-13H2,1-3H3,(H,29,32)
InChIKeyITBCMTQLZOELKS-UHFFFAOYSA-N
XLogP4.29
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 22330687) is N-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccc(C)cc1NC(=O)c1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1C.
What is the InChIKey of N-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is ITBCMTQLZOELKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O2S/c1-16-7-8-19(33-3)18(14-16)29-24(32)22-17(2)21-23(27-15-28-25(21)34-22)31-12-10-30(11-13-31)20-6-4-5-9-26-20/h4-9,14-15H,10-13H2,1-3H3,(H,29,32).
What are the key properties of N-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-methylphenyl)-5-methyl-4-(4-pyridin-2-ylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 22330687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).