3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C18H19N5O — CID 123750104

IUPAC3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(C3C=CC(OC4=CC=CCCC4)=CC3)c12
InChIInChI=1S/C18H19N5O/c19-17-15-16(22-23-18(15)21-11-20-17)12-7-9-14(10-8-12)24-13-5-3-1-2-4-6-13/h1,3,5,7,9-12H,2,4,6,8H2,(H3,19,20,21,22,23)
InChIKeyZABCMXXUSSNDHR-UHFFFAOYSA-N
MW321.38 g/mol
LogP3.50
Rot. Bonds3

About 3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 123750104) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID123750104
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
SMILESNc1ncnc2n[nH]c(C3C=CC(OC4=CC=CCCC4)=CC3)c12
InChIInChI=1S/C18H19N5O/c19-17-15-16(22-23-18(15)21-11-20-17)12-7-9-14(10-8-12)24-13-5-3-1-2-4-6-13/h1,3,5,7,9-12H,2,4,6,8H2,(H3,19,20,21,22,23)
InChIKeyZABCMXXUSSNDHR-UHFFFAOYSA-N
XLogP3.50
TPSA89.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 123750104) is 3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is Nc1ncnc2n[nH]c(C3C=CC(OC4=CC=CCCC4)=CC3)c12.
What is the InChIKey of 3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZABCMXXUSSNDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c19-17-15-16(22-23-18(15)21-11-20-17)12-7-9-14(10-8-12)24-13-5-3-1-2-4-6-13/h1,3,5,7,9-12H,2,4,6,8H2,(H3,19,20,21,22,23).
What are the key properties of 3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?
3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 321.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohepta-1,3-dien-1-yloxycyclohexa-2,4-dien-1-yl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 123750104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).