(3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine

C16H19ClFN7 — CID 67991685

IUPAC(3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESN[C@@H]1CCCC(Nc2nc(C3=NNC4N=CC(Cl)=CC34)ncc2F)C1
InChIInChI=1S/C16H19ClFN7/c17-8-4-11-13(24-25-14(11)20-6-8)16-21-7-12(18)15(23-16)22-10-3-1-2-9(19)5-10/h4,6-7,9-11,14,25H,1-3,5,19H2,(H,21,22,23)/t9-,10?,11?,14?/m1/s1
InChIKeyFYVVHXKUKIFXLM-NJQQVTKISA-N
MW363.83 g/mol
LogP1.75
Rot. Bonds3

About (3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine

(3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine (PubChem CID 67991685) has the molecular formula C16H19ClFN7 and a molecular weight of 363.83 g/mol. Its IUPAC name is (3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name(3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
PubChem CID67991685
Molecular FormulaC16H19ClFN7
Molecular Weight363.83 g/mol
Exact Mass363.14
IUPAC Name(3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine
SMILESN[C@@H]1CCCC(Nc2nc(C3=NNC4N=CC(Cl)=CC34)ncc2F)C1
InChIInChI=1S/C16H19ClFN7/c17-8-4-11-13(24-25-14(11)20-6-8)16-21-7-12(18)15(23-16)22-10-3-1-2-9(19)5-10/h4,6-7,9-11,14,25H,1-3,5,19H2,(H,21,22,23)/t9-,10?,11?,14?/m1/s1
InChIKeyFYVVHXKUKIFXLM-NJQQVTKISA-N
XLogP1.75
TPSA100.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.83
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine with MolForge

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Related Compounds

1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine
CID 88544926
1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine;hydrochloride
CID 175069422
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
3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-7-fluoro-1H-indole-5-carbonitrile
CID 118882810
N-(3-ethylcyclohexyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80915739
4-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,4-diamine
CID 89143426
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
1-N-(5-chloro-2-fluorophenyl)cyclohexane-1,3-diamine
CID 79459416
(3R)-1-N-[5-fluoro-2-(6-fluoropyrazolo[4,5-b]pyridin-1-yl)pyrimidin-4-yl]cyclohexane-1,3-diamine
CID 130343804
2-chloro-N-cyclohexyl-5-fluoropyrimidin-4-amine
CID 3573094
1-N-(2,6-difluorophenyl)cyclohexane-1,3-diamine
CID 79458634

Frequently Asked Questions

What is the IUPAC name of (3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
The IUPAC name of (3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine (CID 67991685) is (3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for (3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
The canonical SMILES for (3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine is N[C@@H]1CCCC(Nc2nc(C3=NNC4N=CC(Cl)=CC34)ncc2F)C1.
What is the InChIKey of (3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
The InChIKey is FYVVHXKUKIFXLM-NJQQVTKISA-N. The full InChI is InChI=1S/C16H19ClFN7/c17-8-4-11-13(24-25-14(11)20-6-8)16-21-7-12(18)15(23-16)22-10-3-1-2-9(19)5-10/h4,6-7,9-11,14,25H,1-3,5,19H2,(H,21,22,23)/t9-,10?,11?,14?/m1/s1.
What are the key properties of (3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine?
(3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine has a molecular weight of 363.83 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-N-[2-(5-chloro-3a,7a-dihydro-1H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 67991685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).