1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol

C25H28BrN5O2 — CID 91062306

IUPAC1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol
SMILESNc1c(Br)c(C2CCC(C(O)CO)CC2)nc2c(-c3ccc(C4C=CC=CC4)nc3)cnn12
InChIInChI=1S/C25H28BrN5O2/c26-22-23(17-8-6-16(7-9-17)21(33)14-32)30-25-19(13-29-31(25)24(22)27)18-10-11-20(28-12-18)15-4-2-1-3-5-15/h1-4,10-13,15-17,21,32-33H,5-9,14,27H2
InChIKeyGIPPZFSFQKBOBK-UHFFFAOYSA-N
MW510.44 g/mol
LogP4.36
Rot. Bonds5

About 1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol

1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol (PubChem CID 91062306) has the molecular formula C25H28BrN5O2 and a molecular weight of 510.44 g/mol. Its IUPAC name is 1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol
PubChem CID91062306
Molecular FormulaC25H28BrN5O2
Molecular Weight510.44 g/mol
Exact Mass509.14
IUPAC Name1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol
SMILESNc1c(Br)c(C2CCC(C(O)CO)CC2)nc2c(-c3ccc(C4C=CC=CC4)nc3)cnn12
InChIInChI=1S/C25H28BrN5O2/c26-22-23(17-8-6-16(7-9-17)21(33)14-32)30-25-19(13-29-31(25)24(22)27)18-10-11-20(28-12-18)15-4-2-1-3-5-15/h1-4,10-13,15-17,21,32-33H,5-9,14,27H2
InChIKeyGIPPZFSFQKBOBK-UHFFFAOYSA-N
XLogP4.36
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol?
The IUPAC name of 1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol (CID 91062306) is 1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol.
What is the SMILES notation for 1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol?
The canonical SMILES for 1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol is Nc1c(Br)c(C2CCC(C(O)CO)CC2)nc2c(-c3ccc(C4C=CC=CC4)nc3)cnn12.
What is the InChIKey of 1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol?
The InChIKey is GIPPZFSFQKBOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O2/c26-22-23(17-8-6-16(7-9-17)21(33)14-32)30-25-19(13-29-31(25)24(22)27)18-10-11-20(28-12-18)15-4-2-1-3-5-15/h1-4,10-13,15-17,21,32-33H,5-9,14,27H2.
What are the key properties of 1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol?
1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol has a molecular weight of 510.44 g/mol, XLogP of 4.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-amino-6-bromo-3-(6-cyclohexa-2,4-dien-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethane-1,2-diol is sourced from PubChem (CID 91062306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).