cis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine

C16H17F2N7 — CID 130343803

IUPACcis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESN[C@@H]1CCC[C@H](Nc2nc(-n3ncc4ncc(F)cc43)ncc2F)C1
InChIInChI=1S/C16H17F2N7/c17-9-4-14-13(20-6-9)8-22-25(14)16-21-7-12(18)15(24-16)23-11-3-1-2-10(19)5-11/h4,6-8,10-11H,1-3,5,19H2,(H,21,23,24)/t10-,11+/m1/s1
InChIKeyUEGUMPIWRQYWDP-MNOVXSKESA-N
MW345.36 g/mol
LogP2.17
Rot. Bonds3

About cis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine

cis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 130343803) has the molecular formula C16H17F2N7 and a molecular weight of 345.36 g/mol. Its IUPAC name is cis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Namecis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine
PubChem CID130343803
Molecular FormulaC16H17F2N7
Molecular Weight345.36 g/mol
Exact Mass345.15
IUPAC Namecis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESN[C@@H]1CCC[C@H](Nc2nc(-n3ncc4ncc(F)cc43)ncc2F)C1
InChIInChI=1S/C16H17F2N7/c17-9-4-14-13(20-6-9)8-22-25(14)16-21-7-12(18)15(24-16)23-11-3-1-2-10(19)5-11/h4,6-8,10-11H,1-3,5,19H2,(H,21,23,24)/t10-,11+/m1/s1
InChIKeyUEGUMPIWRQYWDP-MNOVXSKESA-N
XLogP2.17
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze cis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine with MolForge

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Related Compounds

(3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine
CID 130343804
N-[(1R,3S)-3-[[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]-1,3-oxazole-5-carboxamide
CID 130344233
N-[(1R,3S)-3-[[2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexyl]benzamide
CID 162606106
1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine
CID 88544926
N-[3-[[5-fluoro-2-(6-methylpyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]amino]cyclohexyl]pyridine-2-carboxamide
CID 130344272
1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine;hydrochloride
CID 175069422
N-(3-ethylcyclohexyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80915739
cis-(1R,3S)-1-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
CID 67285707
6-[[(1S,3R)-3-aminocyclohexyl]amino]-2-chloro-5-fluoropyridine-3-carbonitrile
CID 130402631
N-cyclopropyl-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80931605
1-N-(2,6-difluorophenyl)cyclohexane-1,3-diamine
CID 79458634
3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile
CID 118882810

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine?
The IUPAC name of cis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine (CID 130343803) is cis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for cis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine?
The canonical SMILES for cis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine is N[C@@H]1CCC[C@H](Nc2nc(-n3ncc4ncc(F)cc43)ncc2F)C1.
What is the InChIKey of cis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine?
The InChIKey is UEGUMPIWRQYWDP-MNOVXSKESA-N. The full InChI is InChI=1S/C16H17F2N7/c17-9-4-14-13(20-6-9)8-22-25(14)16-21-7-12(18)15(24-16)23-11-3-1-2-10(19)5-11/h4,6-8,10-11H,1-3,5,19H2,(H,21,23,24)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine?
cis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 345.36 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 130343803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).