[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol

C25H26BrN5O2 — CID 66583988

IUPAC[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol
SMILESCOC1(CO)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C25H26BrN5O2/c1-33-25(15-32)11-9-17(10-12-25)22-21(26)23(27)31-24(30-22)19(14-29-31)18-7-8-20(28-13-18)16-5-3-2-4-6-16/h2-8,13-14,17,32H,9-12,15,27H2,1H3
InChIKeyCBDSWNQOFNKNDF-UHFFFAOYSA-N
MW508.42 g/mol
LogP4.84
Rot. Bonds5

About [4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol

[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol (PubChem CID 66583988) has the molecular formula C25H26BrN5O2 and a molecular weight of 508.42 g/mol. Its IUPAC name is [4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol.

Molecular Properties

Compound Name[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol
PubChem CID66583988
Molecular FormulaC25H26BrN5O2
Molecular Weight508.42 g/mol
Exact Mass507.13
IUPAC Name[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol
SMILESCOC1(CO)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C25H26BrN5O2/c1-33-25(15-32)11-9-17(10-12-25)22-21(26)23(27)31-24(30-22)19(14-29-31)18-7-8-20(28-13-18)16-5-3-2-4-6-16/h2-8,13-14,17,32H,9-12,15,27H2,1H3
InChIKeyCBDSWNQOFNKNDF-UHFFFAOYSA-N
XLogP4.84
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.42
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol?
The IUPAC name of [4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol (CID 66583988) is [4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol.
What is the SMILES notation for [4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol?
The canonical SMILES for [4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol is COC1(CO)CCC(c2nc3c(-c4ccc(-c5ccccc5)nc4)cnn3c(N)c2Br)CC1.
What is the InChIKey of [4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol?
The InChIKey is CBDSWNQOFNKNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O2/c1-33-25(15-32)11-9-17(10-12-25)22-21(26)23(27)31-24(30-22)19(14-29-31)18-7-8-20(28-13-18)16-5-3-2-4-6-16/h2-8,13-14,17,32H,9-12,15,27H2,1H3.
What are the key properties of [4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol?
[4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol has a molecular weight of 508.42 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-amino-6-bromo-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-1-methoxycyclohexyl]methanol is sourced from PubChem (CID 66583988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).