3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol

C16H20N6O — CID 7216330

IUPAC3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
SMILESCn1ncc2c(NCc3ccccc3)nc(NCCCO)nc21
InChIInChI=1S/C16H20N6O/c1-22-15-13(11-19-22)14(18-10-12-6-3-2-4-7-12)20-16(21-15)17-8-5-9-23/h2-4,6-7,11,23H,5,8-10H2,1H3,(H2,17,18,20,21)
InChIKeyNFLNSLVNNJNFBD-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.77
Rot. Bonds7

About 3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol

3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol (PubChem CID 7216330) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
PubChem CID7216330
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol
SMILESCn1ncc2c(NCc3ccccc3)nc(NCCCO)nc21
InChIInChI=1S/C16H20N6O/c1-22-15-13(11-19-22)14(18-10-12-6-3-2-4-7-12)20-16(21-15)17-8-5-9-23/h2-4,6-7,11,23H,5,8-10H2,1H3,(H2,17,18,20,21)
InChIKeyNFLNSLVNNJNFBD-UHFFFAOYSA-N
XLogP1.77
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
The IUPAC name of 3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol (CID 7216330) is 3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol is Cn1ncc2c(NCc3ccccc3)nc(NCCCO)nc21.
What is the InChIKey of 3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
The InChIKey is NFLNSLVNNJNFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-22-15-13(11-19-22)14(18-10-12-6-3-2-4-7-12)20-16(21-15)17-8-5-9-23/h2-4,6-7,11,23H,5,8-10H2,1H3,(H2,17,18,20,21).
What are the key properties of 3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol?
3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol has a molecular weight of 312.38 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(benzylamino)-1-methylpyrazolo[3,4-d]pyrimidin-6-yl]amino]propan-1-ol is sourced from PubChem (CID 7216330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).