4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol

C19H18ClFN8O — CID 71654743

IUPAC4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol
SMILESOC1CCC(n2cc(Nc3ncc4nnn(-c5ccc(Cl)c(F)c5)c4n3)cn2)CC1
InChIInChI=1S/C19H18ClFN8O/c20-15-6-3-13(7-16(15)21)29-18-17(26-27-29)9-22-19(25-18)24-11-8-23-28(10-11)12-1-4-14(30)5-2-12/h3,6-10,12,14,30H,1-2,4-5H2,(H,22,24,25)
InChIKeyLHHVCDWTAAMQJF-UHFFFAOYSA-N
MW428.86 g/mol
LogP3.42
Rot. Bonds4

About 4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol

4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol (PubChem CID 71654743) has the molecular formula C19H18ClFN8O and a molecular weight of 428.86 g/mol. Its IUPAC name is 4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol
PubChem CID71654743
Molecular FormulaC19H18ClFN8O
Molecular Weight428.86 g/mol
Exact Mass428.13
IUPAC Name4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol
SMILESOC1CCC(n2cc(Nc3ncc4nnn(-c5ccc(Cl)c(F)c5)c4n3)cn2)CC1
InChIInChI=1S/C19H18ClFN8O/c20-15-6-3-13(7-16(15)21)29-18-17(26-27-29)9-22-19(25-18)24-11-8-23-28(10-11)12-1-4-14(30)5-2-12/h3,6-10,12,14,30H,1-2,4-5H2,(H,22,24,25)
InChIKeyLHHVCDWTAAMQJF-UHFFFAOYSA-N
XLogP3.42
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
The IUPAC name of 4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol (CID 71654743) is 4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol is OC1CCC(n2cc(Nc3ncc4nnn(-c5ccc(Cl)c(F)c5)c4n3)cn2)CC1.
What is the InChIKey of 4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
The InChIKey is LHHVCDWTAAMQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN8O/c20-15-6-3-13(7-16(15)21)29-18-17(26-27-29)9-22-19(25-18)24-11-8-23-28(10-11)12-1-4-14(30)5-2-12/h3,6-10,12,14,30H,1-2,4-5H2,(H,22,24,25).
What are the key properties of 4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol?
4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 428.86 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(4-chloro-3-fluorophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]pyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 71654743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).