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

IUPAC4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESNC(=O)c1cc2ncnc(N3[C@@H]4CC[C@H]3CN(C(=O)Nc3ccc(Cl)cc3)C4)c2s1
InChIInChI=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+
InChIKeyZDSLCPXXDGZJFT-OKILXGFUSA-N
MW442.93 g/mol
LogP3.33
Rot. Bonds3

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 Name4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID177379335
Molecular FormulaC20H19ClN6O2S
Molecular Weight442.93 g/mol
Exact Mass442.10
IUPAC Name4-[(1R,5S)-3-[(4-chlorophenyl)carbamoyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESNC(=O)c1cc2ncnc(N3[C@@H]4CC[C@H]3CN(C(=O)Nc3ccc(Cl)cc3)C4)c2s1
InChIInChI=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+
InChIKeyZDSLCPXXDGZJFT-OKILXGFUSA-N
XLogP3.33
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.93
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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).