N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide

C21H23ClN4O2S — CID 26345206

About N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide

N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 26345206) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
• PubChem CID: 26345206
• Molecular Formula: C21H23ClN4O2S
• Molecular Weight: 430.96 g/mol
• Exact Mass: 430.12
• IUPAC Name: N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide
• SMILES: Cc1c(C(=O)NCCc2cccc(Cl)c2)sc2ncnc(NC[C@H]3CCCO3)c12
• InChI: InChI=1S/C21H23ClN4O2S/c1-13-17-19(24-11-16-6-3-9-28-16)25-12-26-21(17)29-18(13)20(27)23-8-7-14-4-2-5-15(22)10-14/h2,4-5,10,12,16H,3,6-9,11H2,1H3,(H,23,27)(H,24,25,26)/t16-/m1/s1
• InChIKey: PPDUVDGMUIVHIU-MRXNPFEDSA-N
• XLogP: 4.22
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.96
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide?

The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 26345206) is N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide.

What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide?

The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCc2cccc(Cl)c2)sc2ncnc(NC[C@H]3CCCO3)c12.

What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide?

The InChIKey is PPDUVDGMUIVHIU-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-13-17-19(24-11-16-6-3-9-28-16)25-12-26-21(17)29-18(13)20(27)23-8-7-14-4-2-5-15(22)10-14/h2,4-5,10,12,16H,3,6-9,11H2,1H3,(H,23,27)(H,24,25,26)/t16-/m1/s1.

What are the key properties of N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide?

N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 430.96 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3-chlorophenyl)ethyl]-5-methyl-4-[[(2R)-oxolan-2-yl]methylamino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 26345206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).