4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine

C25H28N6 — CID 149198381

IUPAC4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ncc3c(-c4cccc(CCc5ccccc5)c4)[nH]nc3n2)CC1
InChIInChI=1S/C25H28N6/c26-20-11-13-21(14-12-20)28-25-27-16-22-23(30-31-24(22)29-25)19-8-4-7-18(15-19)10-9-17-5-2-1-3-6-17/h1-8,15-16,20-21H,9-14,26H2,(H2,27,28,29,30,31)
InChIKeyXEEZKZLWOLHOID-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.49
Rot. Bonds6

About 4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine

4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine (PubChem CID 149198381) has the molecular formula C25H28N6 and a molecular weight of 412.54 g/mol. Its IUPAC name is 4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine
PubChem CID149198381
Molecular FormulaC25H28N6
Molecular Weight412.54 g/mol
Exact Mass412.24
IUPAC Name4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ncc3c(-c4cccc(CCc5ccccc5)c4)[nH]nc3n2)CC1
InChIInChI=1S/C25H28N6/c26-20-11-13-21(14-12-20)28-25-27-16-22-23(30-31-24(22)29-25)19-8-4-7-18(15-19)10-9-17-5-2-1-3-6-17/h1-8,15-16,20-21H,9-14,26H2,(H2,27,28,29,30,31)
InChIKeyXEEZKZLWOLHOID-UHFFFAOYSA-N
XLogP4.49
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine (CID 149198381) is 4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2ncc3c(-c4cccc(CCc5ccccc5)c4)[nH]nc3n2)CC1.
What is the InChIKey of 4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine?
The InChIKey is XEEZKZLWOLHOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6/c26-20-11-13-21(14-12-20)28-25-27-16-22-23(30-31-24(22)29-25)19-8-4-7-18(15-19)10-9-17-5-2-1-3-6-17/h1-8,15-16,20-21H,9-14,26H2,(H2,27,28,29,30,31).
What are the key properties of 4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine?
4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine has a molecular weight of 412.54 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[3-(2-phenylethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-6-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 149198381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).