N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide

C20H21ClN4OS — CID 50847287

IUPACN-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCc1sc2ncnc(N3CCCCC3)c2c1C(=O)NCc1ccccc1Cl
InChIInChI=1S/C20H21ClN4OS/c1-13-16(19(26)22-11-14-7-3-4-8-15(14)21)17-18(23-12-24-20(17)27-13)25-9-5-2-6-10-25/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,22,26)
InChIKeyJUBVJADBUYYPMK-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.57
Rot. Bonds4

About N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide

N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide (PubChem CID 50847287) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
PubChem CID50847287
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC NameN-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide
SMILESCc1sc2ncnc(N3CCCCC3)c2c1C(=O)NCc1ccccc1Cl
InChIInChI=1S/C20H21ClN4OS/c1-13-16(19(26)22-11-14-7-3-4-8-15(14)21)17-18(23-12-24-20(17)27-13)25-9-5-2-6-10-25/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,22,26)
InChIKeyJUBVJADBUYYPMK-UHFFFAOYSA-N
XLogP4.57
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide (CID 50847287) is N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide is Cc1sc2ncnc(N3CCCCC3)c2c1C(=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is JUBVJADBUYYPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-13-16(19(26)22-11-14-7-3-4-8-15(14)21)17-18(23-12-24-20(17)27-13)25-9-5-2-6-10-25/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,22,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide?
N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 400.94 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-6-methyl-4-piperidin-1-ylthieno[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 50847287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).