4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide

C₂₀H₁₉ClN₆O₂S — CID 177379335

About 4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide

4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 177379335) has the molecular formula C₂₀H₁₉ClN₆O₂S and a molecular weight of 442.93 g/mol. Its IUPAC name is 4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide
• PubChem CID: 177379335
• Molecular Formula: C₂₀H₁₉ClN₆O₂S
• Molecular Weight: 442.93 g/mol
• Exact Mass: 442.10
• IUPAC Name: 4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide
• SMILES: NC(=O)c1cc2ncnc(N3[C@@H]4CC[C@H]3CN(C(=O)Nc3ccc(Cl)cc3)C4)c2s1
• InChI: InChI=1S/C20H19ClN6O2S/c21-11-1-3-12(4-2-11)25-20(29)26-8-13-5-6-14(9-26)27(13)19-17-15(23-10-24-19)7-16(30-17)18(22)28/h1-4,7,10,13-14H,5-6,8-9H2,(H2,22,28)(H,25,29)/t13-,14+
• InChIKey: ZDSLCPXXDGZJFT-OKILXGFUSA-N
• XLogP: 3.33
• TPSA: 104.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.93
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide?

The IUPAC name of 4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide (CID 177379335) is 4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide is NC(=O)c1cc2ncnc(N3[C@@H]4CC[C@H]3CN(C(=O)Nc3ccc(Cl)cc3)C4)c2s1.

What is the InChIKey of 4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide?

The InChIKey is ZDSLCPXXDGZJFT-OKILXGFUSA-N. The full InChI is InChI=1S/C20H19ClN6O2S/c21-11-1-3-12(4-2-11)25-20(29)26-8-13-5-6-14(9-26)27(13)19-17-15(23-10-24-19)7-16(30-17)18(22)28/h1-4,7,10,13-14H,5-6,8-9H2,(H2,22,28)(H,25,29)/t13-,14+.

What are the key properties of 4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide?

4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 442.93 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 177379335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177379335 — identifiers, structure, computed properties (public domain)

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