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

C23H28N4O2S — CID 4125631

IUPACN-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccccc1CNC(=O)c1sc2nc(C)nc(N3CCCCC3C)c2c1C
InChIInChI=1S/C23H28N4O2S/c1-14-9-7-8-12-27(14)21-19-15(2)20(30-23(19)26-16(3)25-21)22(28)24-13-17-10-5-6-11-18(17)29-4/h5-6,10-11,14H,7-9,12-13H2,1-4H3,(H,24,28)
InChIKeyLNIXWNIKTUPZMH-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.63
Rot. Bonds5

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

N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 4125631) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID4125631
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1ccccc1CNC(=O)c1sc2nc(C)nc(N3CCCCC3C)c2c1C
InChIInChI=1S/C23H28N4O2S/c1-14-9-7-8-12-27(14)21-19-15(2)20(30-23(19)26-16(3)25-21)22(28)24-13-17-10-5-6-11-18(17)29-4/h5-6,10-11,14H,7-9,12-13H2,1-4H3,(H,24,28)
InChIKeyLNIXWNIKTUPZMH-UHFFFAOYSA-N
XLogP4.63
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 4125631) is N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is COc1ccccc1CNC(=O)c1sc2nc(C)nc(N3CCCCC3C)c2c1C.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LNIXWNIKTUPZMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-14-9-7-8-12-27(14)21-19-15(2)20(30-23(19)26-16(3)25-21)22(28)24-13-17-10-5-6-11-18(17)29-4/h5-6,10-11,14H,7-9,12-13H2,1-4H3,(H,24,28).
What are the key properties of N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-2,5-dimethyl-4-(2-methylpiperidin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 4125631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).