(1S,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C17H24N8O — CID 118878196

About (1S,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

(1S,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 118878196) has the molecular formula C17H24N8O and a molecular weight of 356.43 g/mol. Its IUPAC name is (1S,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: (1S,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 118878196
• Molecular Formula: C17H24N8O
• Molecular Weight: 356.43 g/mol
• Exact Mass: 356.21
• IUPAC Name: (1S,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
• SMILES: CCNC(=O)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2
• InChI: InChI=1S/C17H24N8O/c1-3-18-17(26)25-13-4-5-14(25)11-24(10-13)15-6-7-19-16(22-15)21-12-8-20-23(2)9-12/h6-9,13-14H,3-5,10-11H2,1-2H3,(H,18,26)(H,19,21,22)/t13-,14+
• InChIKey: LUQKXAUEQLCNBP-OKILXGFUSA-N
• XLogP: 1.34
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	356.43
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of (1S,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 118878196) is (1S,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for (1S,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for (1S,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is CCNC(=O)N1[C@@H]2CC[C@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2.

What is the InChIKey of (1S,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is LUQKXAUEQLCNBP-OKILXGFUSA-N. The full InChI is InChI=1S/C17H24N8O/c1-3-18-17(26)25-13-4-5-14(25)11-24(10-13)15-6-7-19-16(22-15)21-12-8-20-23(2)9-12/h6-9,13-14H,3-5,10-11H2,1-2H3,(H,18,26)(H,19,21,22)/t13-,14+.

What are the key properties of (1S,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

(1S,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5R)-N-ethyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 118878196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).