cis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid

C18H18ClFN6O2 — CID 57384870

IUPACcis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCCC[C@@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H18ClFN6O2/c1-18(17(27)28)5-3-2-4-12(18)23-15-11(20)8-22-16(24-15)13-10-6-9(19)7-21-14(10)26-25-13/h6-8,12H,2-5H2,1H3,(H,27,28)(H,21,25,26)(H,22,23,24)/t12-,18-/m0/s1
InChIKeyFOQOZCJCVLOTTJ-SGTLLEGYSA-N
MW404.83 g/mol
LogP3.65
Rot. Bonds4

About cis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid

cis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 57384870) has the molecular formula C18H18ClFN6O2 and a molecular weight of 404.83 g/mol. Its IUPAC name is cis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
PubChem CID57384870
Molecular FormulaC18H18ClFN6O2
Molecular Weight404.83 g/mol
Exact Mass404.12
IUPAC Namecis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid
SMILESC[C@]1(C(=O)O)CCCC[C@@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)ncc1F
InChIInChI=1S/C18H18ClFN6O2/c1-18(17(27)28)5-3-2-4-12(18)23-15-11(20)8-22-16(24-15)13-10-6-9(19)7-21-14(10)26-25-13/h6-8,12H,2-5H2,1H3,(H,27,28)(H,21,25,26)(H,22,23,24)/t12-,18-/m0/s1
InChIKeyFOQOZCJCVLOTTJ-SGTLLEGYSA-N
XLogP3.65
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.83
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze cis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid (CID 57384870) is cis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid is C[C@]1(C(=O)O)CCCC[C@@H]1Nc1nc(-c2[nH]nc3ncc(Cl)cc23)ncc1F.
What is the InChIKey of cis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is FOQOZCJCVLOTTJ-SGTLLEGYSA-N. The full InChI is InChI=1S/C18H18ClFN6O2/c1-18(17(27)28)5-3-2-4-12(18)23-15-11(20)8-22-16(24-15)13-10-6-9(19)7-21-14(10)26-25-13/h6-8,12H,2-5H2,1H3,(H,27,28)(H,21,25,26)(H,22,23,24)/t12-,18-/m0/s1.
What are the key properties of cis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid?
cis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 404.83 g/mol, XLogP of 3.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-[[2-(5-chloro-2H-pyrazolo[3,4-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 57384870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).