4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine

C24H27N11 — CID 90389949

IUPAC4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ncc3nnn(-c4ccc(-c5cnn(CCn6cccn6)c5)cc4)c3n2)CC1
InChIInChI=1S/C24H27N11/c25-19-4-6-20(7-5-19)29-24-26-15-22-23(30-24)35(32-31-22)21-8-2-17(3-9-21)18-14-28-34(16-18)13-12-33-11-1-10-27-33/h1-3,8-11,14-16,19-20H,4-7,12-13,25H2,(H,26,29,30)
InChIKeyDGBYXYBJVXLJKE-UHFFFAOYSA-N
MW469.56 g/mol
LogP2.65
Rot. Bonds7

About 4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine

4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine (PubChem CID 90389949) has the molecular formula C24H27N11 and a molecular weight of 469.56 g/mol. Its IUPAC name is 4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
PubChem CID90389949
Molecular FormulaC24H27N11
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC Name4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine
SMILESNC1CCC(Nc2ncc3nnn(-c4ccc(-c5cnn(CCn6cccn6)c5)cc4)c3n2)CC1
InChIInChI=1S/C24H27N11/c25-19-4-6-20(7-5-19)29-24-26-15-22-23(30-24)35(32-31-22)21-8-2-17(3-9-21)18-14-28-34(16-18)13-12-33-11-1-10-27-33/h1-3,8-11,14-16,19-20H,4-7,12-13,25H2,(H,26,29,30)
InChIKeyDGBYXYBJVXLJKE-UHFFFAOYSA-N
XLogP2.65
TPSA130.18 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine (CID 90389949) is 4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine is NC1CCC(Nc2ncc3nnn(-c4ccc(-c5cnn(CCn6cccn6)c5)cc4)c3n2)CC1.
What is the InChIKey of 4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine?
The InChIKey is DGBYXYBJVXLJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N11/c25-19-4-6-20(7-5-19)29-24-26-15-22-23(30-24)35(32-31-22)21-8-2-17(3-9-21)18-14-28-34(16-18)13-12-33-11-1-10-27-33/h1-3,8-11,14-16,19-20H,4-7,12-13,25H2,(H,26,29,30).
What are the key properties of 4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine?
4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine has a molecular weight of 469.56 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[4-[1-(2-pyrazol-1-ylethyl)pyrazol-4-yl]phenyl]triazolo[4,5-d]pyrimidin-5-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 90389949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).