3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde

C16H21N7O2 — CID 175887588

About 3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde

3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde (PubChem CID 175887588) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde.

Molecular Properties

• Compound Name: 3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde
• PubChem CID: 175887588
• Molecular Formula: C16H21N7O2
• Molecular Weight: 343.39 g/mol
• Exact Mass: 343.18
• IUPAC Name: 3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde
• SMILES: Cc1cc(Nc2cc(CO)nc(N3CC4CCC(C3)N4C=O)n2)n[nH]1
• InChI: InChI=1S/C16H21N7O2/c1-10-4-15(21-20-10)18-14-5-11(8-24)17-16(19-14)22-6-12-2-3-13(7-22)23(12)9-25/h4-5,9,12-13,24H,2-3,6-8H2,1H3,(H2,17,18,19,20,21)
• InChIKey: MQUNVTIBJGHSOM-UHFFFAOYSA-N
• XLogP: 0.55
• TPSA: 110.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.39
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde?

The IUPAC name of 3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde (CID 175887588) is 3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde.

What is the SMILES notation for 3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde?

The canonical SMILES for 3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde is Cc1cc(Nc2cc(CO)nc(N3CC4CCC(C3)N4C=O)n2)n[nH]1.

What is the InChIKey of 3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde?

The InChIKey is MQUNVTIBJGHSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O2/c1-10-4-15(21-20-10)18-14-5-11(8-24)17-16(19-14)22-6-12-2-3-13(7-22)23(12)9-25/h4-5,9,12-13,24H,2-3,6-8H2,1H3,(H2,17,18,19,20,21).

What are the key properties of 3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde?

3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde has a molecular weight of 343.39 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(hydroxymethyl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carbaldehyde is sourced from PubChem (CID 175887588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).