3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine

C15H18N6 — CID 83179391

IUPAC3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine
SMILESCC(CCN)Nc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C15H18N6/c1-11(7-8-16)20-14-13-9-19-21(15(13)18-10-17-14)12-5-3-2-4-6-12/h2-6,9-11H,7-8,16H2,1H3,(H,17,18,20)
InChIKeyZTTSMGLUKZXYDU-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.96
Rot. Bonds5

About 3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine

3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine (PubChem CID 83179391) has the molecular formula C15H18N6 and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine.

Molecular Properties

Compound Name3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine
PubChem CID83179391
Molecular FormulaC15H18N6
Molecular Weight282.35 g/mol
Exact Mass282.16
IUPAC Name3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine
SMILESCC(CCN)Nc1ncnc2c1cnn2-c1ccccc1
InChIInChI=1S/C15H18N6/c1-11(7-8-16)20-14-13-9-19-21(15(13)18-10-17-14)12-5-3-2-4-6-12/h2-6,9-11H,7-8,16H2,1H3,(H,17,18,20)
InChIKeyZTTSMGLUKZXYDU-UHFFFAOYSA-N
XLogP1.96
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)propane-1,2-diamine
CID 63730689
1-phenyl-N-[(2S)-1-phenylpropan-2-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 57196440
N-[1-(5-methyl-1H-pyrazol-3-yl)propan-2-yl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133378084
(2S)-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-1-ol
CID 866509
(2R)-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butan-1-ol
CID 866510
(2S)-4-methyl-2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pentanoic acid
CID 122050233
1-(4-bromophenyl)-N-butan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 110432137
N-(2,2-dimethylpropyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 61168228
N-[1-(4-methylmorpholin-2-yl)ethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133386569
4-[4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenol
CID 59447546
2-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]acetamide
CID 43235572
N-[(2R)-butan-2-yl]-1-(3,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 51476762

Frequently Asked Questions

What is the IUPAC name of 3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine?
The IUPAC name of 3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine (CID 83179391) is 3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine.
What is the SMILES notation for 3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine?
The canonical SMILES for 3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine is CC(CCN)Nc1ncnc2c1cnn2-c1ccccc1.
What is the InChIKey of 3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine?
The InChIKey is ZTTSMGLUKZXYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6/c1-11(7-8-16)20-14-13-9-19-21(15(13)18-10-17-14)12-5-3-2-4-6-12/h2-6,9-11H,7-8,16H2,1H3,(H,17,18,20).
What are the key properties of 3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine?
3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine has a molecular weight of 282.35 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)butane-1,3-diamine is sourced from PubChem (CID 83179391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).