[(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid

C16H18ClN5O2 — CID 118024247

IUPAC[(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC[C@@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1
InChIInChI=1S/C16H18ClN5O2/c17-13-9-19-15(22-14(13)10-3-2-6-18-8-10)20-11-4-1-5-12(7-11)21-16(23)24/h2-3,6,8-9,11-12,21H,1,4-5,7H2,(H,23,24)(H,19,20,22)/t11-,12?/m1/s1
InChIKeyMAQKITUOMIGQNH-JHJMLUEUSA-N
MW347.81 g/mol
LogP3.18
Rot. Bonds4

About [(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid

[(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid (PubChem CID 118024247) has the molecular formula C16H18ClN5O2 and a molecular weight of 347.81 g/mol. Its IUPAC name is [(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid
PubChem CID118024247
Molecular FormulaC16H18ClN5O2
Molecular Weight347.81 g/mol
Exact Mass347.11
IUPAC Name[(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC[C@@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1
InChIInChI=1S/C16H18ClN5O2/c17-13-9-19-15(22-14(13)10-3-2-6-18-8-10)20-11-4-1-5-12(7-11)21-16(23)24/h2-3,6,8-9,11-12,21H,1,4-5,7H2,(H,23,24)(H,19,20,22)/t11-,12?/m1/s1
InChIKeyMAQKITUOMIGQNH-JHJMLUEUSA-N
XLogP3.18
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.81
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R,3S)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]carbamate;cis-(1R,3S)-3-N-(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)cyclopentane-1,3-diamine;hydrochloride
CID 160585525
[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 118417945
(4-aminophenyl)-[4-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
CID 118024502
cis-(1S,3R)-3-[[5-chloro-4-(4-fluorophenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172590648
6-methyl-N-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]pyridine-2-carboxamide
CID 56891500
N-[(1S,3R)-3-[[5-chloro-4-(1H-indazol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4-methylbenzamide
CID 144832719
cis-(1S,3R)-3-[[5-chloro-4-(3-cyclohexa-1,3-dien-1-ylphenyl)pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172591016
2-(carbamoylamino)-N-[(1R,3R)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]acetamide
CID 133110462
cis-methyl (1S,3R)-3-[[5-chloro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylate
CID 172590226
cis-(1R,3S)-3-[[5-chloro-4-[3-(4-fluoro-2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 172592476
3-methyl-N-[(1S,3S)-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]cyclopentyl]imidazole-4-carboxamide
CID 56884150
4-amino-N-[3-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]benzamide
CID 163771707

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid?
The IUPAC name of [(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid (CID 118024247) is [(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid?
The canonical SMILES for [(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid is O=C(O)NC1CCC[C@@H](Nc2ncc(Cl)c(-c3cccnc3)n2)C1.
What is the InChIKey of [(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid?
The InChIKey is MAQKITUOMIGQNH-JHJMLUEUSA-N. The full InChI is InChI=1S/C16H18ClN5O2/c17-13-9-19-15(22-14(13)10-3-2-6-18-8-10)20-11-4-1-5-12(7-11)21-16(23)24/h2-3,6,8-9,11-12,21H,1,4-5,7H2,(H,23,24)(H,19,20,22)/t11-,12?/m1/s1.
What are the key properties of [(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid?
[(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid has a molecular weight of 347.81 g/mol, XLogP of 3.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(5-chloro-4-pyridin-3-ylpyrimidin-2-yl)amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 118024247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).