N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3-dithia-7,10-diazabicyclo[3.3.2]dec-4-en-7-yl)pyrimidin-4-amine

C16H19N7S2 — CID 169170270

About N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3-dithia-7,10-diazabicyclo[3.3.2]dec-4-en-7-yl)pyrimidin-4-amine

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3-dithia-7,10-diazabicyclo[3.3.2]dec-4-en-7-yl)pyrimidin-4-amine (PubChem CID 169170270) has the molecular formula C16H19N7S2 and a molecular weight of 373.51 g/mol. Its IUPAC name is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3-dithia-7,10-diazabicyclo[3.3.2]dec-4-en-7-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3-dithia-7,10-diazabicyclo[3.3.2]dec-4-en-7-yl)pyrimidin-4-amine
• PubChem CID: 169170270
• Molecular Formula: C16H19N7S2
• Molecular Weight: 373.51 g/mol
• Exact Mass: 373.11
• IUPAC Name: N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3-dithia-7,10-diazabicyclo[3.3.2]dec-4-en-7-yl)pyrimidin-4-amine
• SMILES: C1=C2CN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC(CN2)SS1
• InChI: InChI=1S/C16H19N7S2/c1-2-10(1)13-5-15(22-21-13)19-14-3-4-17-16(20-14)23-7-11-9-24-25-12(8-23)6-18-11/h3-5,9-10,12,18H,1-2,6-8H2,(H2,17,19,20,21,22)
• InChIKey: UWNYNFCCYIKDOB-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 81.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.51
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3-dithia-7,10-diazabicyclo[3.3.2]dec-4-en-7-yl)pyrimidin-4-amine?

The IUPAC name of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3-dithia-7,10-diazabicyclo[3.3.2]dec-4-en-7-yl)pyrimidin-4-amine (CID 169170270) is N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3-dithia-7,10-diazabicyclo[3.3.2]dec-4-en-7-yl)pyrimidin-4-amine.

What is the SMILES notation for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3-dithia-7,10-diazabicyclo[3.3.2]dec-4-en-7-yl)pyrimidin-4-amine?

The canonical SMILES for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3-dithia-7,10-diazabicyclo[3.3.2]dec-4-en-7-yl)pyrimidin-4-amine is C1=C2CN(c3nccc(Nc4cc(C5CC5)[nH]n4)n3)CC(CN2)SS1.

What is the InChIKey of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3-dithia-7,10-diazabicyclo[3.3.2]dec-4-en-7-yl)pyrimidin-4-amine?

The InChIKey is UWNYNFCCYIKDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7S2/c1-2-10(1)13-5-15(22-21-13)19-14-3-4-17-16(20-14)23-7-11-9-24-25-12(8-23)6-18-11/h3-5,9-10,12,18H,1-2,6-8H2,(H2,17,19,20,21,22).

What are the key properties of N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3-dithia-7,10-diazabicyclo[3.3.2]dec-4-en-7-yl)pyrimidin-4-amine?

N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3-dithia-7,10-diazabicyclo[3.3.2]dec-4-en-7-yl)pyrimidin-4-amine has a molecular weight of 373.51 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-(2,3-dithia-7,10-diazabicyclo[3.3.2]dec-4-en-7-yl)pyrimidin-4-amine is sourced from PubChem (CID 169170270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).