N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide

C26H30ClN7OS — CID 90003936

About N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide (PubChem CID 90003936) has the molecular formula C26H30ClN7OS and a molecular weight of 524.09 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
• PubChem CID: 90003936
• Molecular Formula: C26H30ClN7OS
• Molecular Weight: 524.09 g/mol
• Exact Mass: 523.19
• IUPAC Name: N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
• SMILES: Cc1nn(C)cc1-c1cc2ncnc(N3CCN(C(=O)N[C@@H](C)c4cccc(Cl)c4)C(C)(C)C3)c2s1
• InChI: InChI=1S/C26H30ClN7OS/c1-16(18-7-6-8-19(27)11-18)30-25(35)34-10-9-33(14-26(34,3)4)24-23-21(28-15-29-24)12-22(36-23)20-13-32(5)31-17(20)2/h6-8,11-13,15-16H,9-10,14H2,1-5H3,(H,30,35)/t16-/m0/s1
• InChIKey: MHTQREFGDTVSNT-INIZCTEOSA-N
• XLogP: 5.43
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.09
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?

The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide (CID 90003936) is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide.

What is the SMILES notation for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?

The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide is Cc1nn(C)cc1-c1cc2ncnc(N3CCN(C(=O)N[C@@H](C)c4cccc(Cl)c4)C(C)(C)C3)c2s1.

What is the InChIKey of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?

The InChIKey is MHTQREFGDTVSNT-INIZCTEOSA-N. The full InChI is InChI=1S/C26H30ClN7OS/c1-16(18-7-6-8-19(27)11-18)30-25(35)34-10-9-33(14-26(34,3)4)24-23-21(28-15-29-24)12-22(36-23)20-13-32(5)31-17(20)2/h6-8,11-13,15-16H,9-10,14H2,1-5H3,(H,30,35)/t16-/m0/s1.

What are the key properties of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide has a molecular weight of 524.09 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(1,3-dimethylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 90003936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).