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

C27H29ClN6O2S — CID 86718084

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

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide (PubChem CID 86718084) has the molecular formula C27H29ClN6O2S and a molecular weight of 537.09 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
• PubChem CID: 86718084
• Molecular Formula: C27H29ClN6O2S
• Molecular Weight: 537.09 g/mol
• Exact Mass: 536.18
• IUPAC Name: N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide
• SMILES: COc1cc(-c2cc3ncnc(N4CCN(C(=O)N[C@@H](C)c5cccc(Cl)c5)C(C)(C)C4)c3s2)ccn1
• InChI: InChI=1S/C27H29ClN6O2S/c1-17(18-6-5-7-20(28)12-18)32-26(35)34-11-10-33(15-27(34,2)3)25-24-21(30-16-31-25)14-22(37-24)19-8-9-29-23(13-19)36-4/h5-9,12-14,16-17H,10-11,15H2,1-4H3,(H,32,35)/t17-/m0/s1
• InChIKey: WRULVEWNDYFGEE-KRWDZBQOSA-N
• XLogP: 5.79
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.09
LogP ≤ 5	5.79
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-(2-methoxy-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?

The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide (CID 86718084) is N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)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-(2-methoxy-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide?

The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide is COc1cc(-c2cc3ncnc(N4CCN(C(=O)N[C@@H](C)c5cccc(Cl)c5)C(C)(C)C4)c3s2)ccn1.

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

The InChIKey is WRULVEWNDYFGEE-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H29ClN6O2S/c1-17(18-6-5-7-20(28)12-18)32-26(35)34-11-10-33(15-27(34,2)3)25-24-21(30-16-31-25)14-22(37-24)19-8-9-29-23(13-19)36-4/h5-9,12-14,16-17H,10-11,15H2,1-4H3,(H,32,35)/t17-/m0/s1.

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

N-[(1S)-1-(3-chlorophenyl)ethyl]-4-[6-(2-methoxy-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide has a molecular weight of 537.09 g/mol, XLogP of 5.79, 5 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-(2-methoxy-4-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]-2,2-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 86718084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).