4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine

C19H22F2N6O — CID 70336648

IUPAC4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine
SMILESNC1(Nc2ncnc3[nH]ncc23)CCC(OCCc2c(F)cccc2F)CC1
InChIInChI=1S/C19H22F2N6O/c20-15-2-1-3-16(21)13(15)6-9-28-12-4-7-19(22,8-5-12)26-17-14-10-25-27-18(14)24-11-23-17/h1-3,10-12H,4-9,22H2,(H2,23,24,25,26,27)
InChIKeyIJRMLLWLLXIXBJ-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.90
Rot. Bonds6

About 4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine

4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine (PubChem CID 70336648) has the molecular formula C19H22F2N6O and a molecular weight of 388.42 g/mol. Its IUPAC name is 4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine.

Molecular Properties

Compound Name4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine
PubChem CID70336648
Molecular FormulaC19H22F2N6O
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC Name4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine
SMILESNC1(Nc2ncnc3[nH]ncc23)CCC(OCCc2c(F)cccc2F)CC1
InChIInChI=1S/C19H22F2N6O/c20-15-2-1-3-16(21)13(15)6-9-28-12-4-7-19(22,8-5-12)26-17-14-10-25-27-18(14)24-11-23-17/h1-3,10-12H,4-9,22H2,(H2,23,24,25,26,27)
InChIKeyIJRMLLWLLXIXBJ-UHFFFAOYSA-N
XLogP2.90
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine?
The IUPAC name of 4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine (CID 70336648) is 4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine.
What is the SMILES notation for 4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine?
The canonical SMILES for 4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine is NC1(Nc2ncnc3[nH]ncc23)CCC(OCCc2c(F)cccc2F)CC1.
What is the InChIKey of 4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine?
The InChIKey is IJRMLLWLLXIXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O/c20-15-2-1-3-16(21)13(15)6-9-28-12-4-7-19(22,8-5-12)26-17-14-10-25-27-18(14)24-11-23-17/h1-3,10-12H,4-9,22H2,(H2,23,24,25,26,27).
What are the key properties of 4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine?
4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine has a molecular weight of 388.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-difluorophenyl)ethoxy]-1-N'-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)cyclohexane-1,1-diamine is sourced from PubChem (CID 70336648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).