(3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide

C20H27FN6O — CID 172592078

IUPAC(3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC[C@H](Nc2ncc(F)c(-c3ccn(C4CCCCC4)n3)n2)C1
InChIInChI=1S/C20H27FN6O/c21-16-12-23-20(24-14-6-4-5-13(11-14)19(22)28)25-18(16)17-9-10-27(26-17)15-7-2-1-3-8-15/h9-10,12-15H,1-8,11H2,(H2,22,28)(H,23,24,25)/t13?,14-/m0/s1
InChIKeyFKRRSMWBIGBKGX-KZUDCZAMSA-N
MW386.48 g/mol
LogP3.44
Rot. Bonds5

About (3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide

(3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 172592078) has the molecular formula C20H27FN6O and a molecular weight of 386.48 g/mol. Its IUPAC name is (3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide
PubChem CID172592078
Molecular FormulaC20H27FN6O
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC Name(3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC[C@H](Nc2ncc(F)c(-c3ccn(C4CCCCC4)n3)n2)C1
InChIInChI=1S/C20H27FN6O/c21-16-12-23-20(24-14-6-4-5-13(11-14)19(22)28)25-18(16)17-9-10-27(26-17)15-7-2-1-3-8-15/h9-10,12-15H,1-8,11H2,(H2,22,28)(H,23,24,25)/t13?,14-/m0/s1
InChIKeyFKRRSMWBIGBKGX-KZUDCZAMSA-N
XLogP3.44
TPSA98.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide with MolForge

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Related Compounds

cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172590648
cis-(1R,3S)-3-[[5-fluoro-4-[3-(3-oxomorpholin-4-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172591784
3-[(4-phenylpyrimidin-2-yl)amino]cyclohexane-1-carboxamide
CID 117073719
3-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 104605911
3-[[9-(4-ethyl-3-fluorophenyl)purin-2-yl]amino]cyclopentane-1-carboxamide
CID 123838169
N-(2-aminophenyl)-4-[[4-(1-cyclohexyltriazol-4-yl)-5-fluoropyrimidin-2-yl]amino]benzamide
CID 175193338
1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
CID 172592698
3-[[5-chloro-4-[4-fluoro-2-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331578
4-[2-[[(3S)-3-hydroxycyclohexyl]amino]-8-(2,4,6-trifluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261091
cis-tert-butyl (1S,3R)-3-[[5-fluoro-4-[2-(3-oxomorpholin-4-yl)-4-pyridinyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172592556
trans-(1R,3R)-3-[[3-(4-iodophenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 86279313
cis-(1R,3S)-3-[[4-[2-[[(E)-but-2-enoyl]amino]-4-fluoroanilino]-5-chloropyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 90331174

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The IUPAC name of (3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide (CID 172592078) is (3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for (3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for (3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide is NC(=O)C1CCC[C@H](Nc2ncc(F)c(-c3ccn(C4CCCCC4)n3)n2)C1.
What is the InChIKey of (3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
The InChIKey is FKRRSMWBIGBKGX-KZUDCZAMSA-N. The full InChI is InChI=1S/C20H27FN6O/c21-16-12-23-20(24-14-6-4-5-13(11-14)19(22)28)25-18(16)17-9-10-27(26-17)15-7-2-1-3-8-15/h9-10,12-15H,1-8,11H2,(H2,22,28)(H,23,24,25)/t13?,14-/m0/s1.
What are the key properties of (3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide?
(3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 386.48 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-(1-cyclohexylpyrazol-3-yl)-5-fluoropyrimidin-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 172592078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).