methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate

C25H30ClFN8O3 — CID 121254150

IUPACmethyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](Nc2ncc3nc(Nc4c(F)cccc4Cl)n(C4CCC(C(N)=O)CC4)c3n2)C1
InChIInChI=1S/C25H30ClFN8O3/c1-38-25(37)34-11-3-4-15(13-34)30-23-29-12-19-22(33-23)35(16-9-7-14(8-10-16)21(28)36)24(31-19)32-20-17(26)5-2-6-18(20)27/h2,5-6,12,14-16H,3-4,7-11,13H2,1H3,(H2,28,36)(H,31,32)(H,29,30,33)/t14?,15-,16?/m1/s1
InChIKeyQTFRLQSSBXCUIN-HWOWSKLDSA-N
MW545.02 g/mol
LogP4.22
Rot. Bonds6

About methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate

methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 121254150) has the molecular formula C25H30ClFN8O3 and a molecular weight of 545.02 g/mol. Its IUPAC name is methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate
PubChem CID121254150
Molecular FormulaC25H30ClFN8O3
Molecular Weight545.02 g/mol
Exact Mass544.21
IUPAC Namemethyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](Nc2ncc3nc(Nc4c(F)cccc4Cl)n(C4CCC(C(N)=O)CC4)c3n2)C1
InChIInChI=1S/C25H30ClFN8O3/c1-38-25(37)34-11-3-4-15(13-34)30-23-29-12-19-22(33-23)35(16-9-7-14(8-10-16)21(28)36)24(31-19)32-20-17(26)5-2-6-18(20)27/h2,5-6,12,14-16H,3-4,7-11,13H2,1H3,(H2,28,36)(H,31,32)(H,29,30,33)/t14?,15-,16?/m1/s1
InChIKeyQTFRLQSSBXCUIN-HWOWSKLDSA-N
XLogP4.22
TPSA140.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.02
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid
CID 130475776
propan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate
CID 121254523
3-[[9-(4-carbamoylcyclohexyl)-8-(2,3,4-trifluoroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid
CID 130475786
4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(3R)-1-phenylpiperidin-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254119
4-[2-[[(2S)-butan-2-yl]amino]-8-(2-chloro-6-fluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121261032
4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254297
4-[8-(2,6-dichloroanilino)-2-[[(3R,4R)-3-hydroxy-4-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121261039
(3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide
CID 121253469
4-[8-(2-chloro-6-methylanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254379
4-[8-(2,6-difluoroanilino)-2-[[(1R,3R)-3-hydroxy-4,4-dimethylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254212
4-[8-(2,3-difluoroanilino)-2-(oxan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254300
4-[8-(3-chloro-2,6-difluoroanilino)-2-[(3,3-difluorocyclobutyl)amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254319

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate (CID 121254150) is methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC[C@@H](Nc2ncc3nc(Nc4c(F)cccc4Cl)n(C4CCC(C(N)=O)CC4)c3n2)C1.
What is the InChIKey of methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is QTFRLQSSBXCUIN-HWOWSKLDSA-N. The full InChI is InChI=1S/C25H30ClFN8O3/c1-38-25(37)34-11-3-4-15(13-34)30-23-29-12-19-22(33-23)35(16-9-7-14(8-10-16)21(28)36)24(31-19)32-20-17(26)5-2-6-18(20)27/h2,5-6,12,14-16H,3-4,7-11,13H2,1H3,(H2,28,36)(H,31,32)(H,29,30,33)/t14?,15-,16?/m1/s1.
What are the key properties of methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate?
methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 545.02 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 121254150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).