propan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate

C27H33Cl2FN8O3 — CID 121254523

IUPACpropan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(Nc2ncc3nc(Nc4c(F)cc(Cl)cc4Cl)n(C4CCC(C(N)=O)CC4)c3n2)C1
InChIInChI=1S/C27H33Cl2FN8O3/c1-14(2)41-27(40)37-9-3-4-17(13-37)33-25-32-12-21-24(36-25)38(18-7-5-15(6-8-18)23(31)39)26(34-21)35-22-19(29)10-16(28)11-20(22)30/h10-12,14-15,17-18H,3-9,13H2,1-2H3,(H2,31,39)(H,34,35)(H,32,33,36)
InChIKeyRJBYCVIWZARRDS-UHFFFAOYSA-N
MW607.52 g/mol
LogP5.65
Rot. Bonds7

About propan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate

propan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 121254523) has the molecular formula C27H33Cl2FN8O3 and a molecular weight of 607.52 g/mol. Its IUPAC name is propan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate
PubChem CID121254523
Molecular FormulaC27H33Cl2FN8O3
Molecular Weight607.52 g/mol
Exact Mass606.20
IUPAC Namepropan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC(Nc2ncc3nc(Nc4c(F)cc(Cl)cc4Cl)n(C4CCC(C(N)=O)CC4)c3n2)C1
InChIInChI=1S/C27H33Cl2FN8O3/c1-14(2)41-27(40)37-9-3-4-17(13-37)33-25-32-12-21-24(36-25)38(18-7-5-15(6-8-18)23(31)39)26(34-21)35-22-19(29)10-16(28)11-20(22)30/h10-12,14-15,17-18H,3-9,13H2,1-2H3,(H2,31,39)(H,34,35)(H,32,33,36)
InChIKeyRJBYCVIWZARRDS-UHFFFAOYSA-N
XLogP5.65
TPSA140.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.52
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

methyl (3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2-chloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate
CID 121254150
4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(3R)-1-phenylpiperidin-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254119
4-[8-(2,4-dichloro-6-fluoroanilino)-2-[[(1R,3S)-3-hydroxycyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253973
4-[8-(4-chloro-2,6-difluoroanilino)-2-(oxepan-4-ylamino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253491
3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloroanilino)purin-2-yl]amino]piperidine-1-carboxylic acid
CID 130475776
4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R,3S)-3-hydroxy-3-methylcyclohexyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253564
(3R)-3-[[9-(4-carbamoylcyclohexyl)-8-(2,6-dichloro-4-cyanoanilino)purin-2-yl]amino]-N-methylpiperidine-1-carboxamide
CID 121253469
4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3R)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121252874
4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(1R)-3,3-difluorocyclopentyl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121253251
4-[8-(4-chloro-2,6-difluoroanilino)-2-[[(3S)-oxan-3-yl]amino]purin-9-yl]cyclohexane-1-carboxamide
CID 121254468
4-[2-[[(3R)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]amino]-8-(2,4,6-trichloroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121253948
4-[2-[[(3R)-1-benzylpiperidin-3-yl]amino]-8-(2-chloro-4,6-difluoroanilino)purin-9-yl]cyclohexane-1-carboxamide
CID 121254297

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate (CID 121254523) is propan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate is CC(C)OC(=O)N1CCCC(Nc2ncc3nc(Nc4c(F)cc(Cl)cc4Cl)n(C4CCC(C(N)=O)CC4)c3n2)C1.
What is the InChIKey of propan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is RJBYCVIWZARRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2FN8O3/c1-14(2)41-27(40)37-9-3-4-17(13-37)33-25-32-12-21-24(36-25)38(18-7-5-15(6-8-18)23(31)39)26(34-21)35-22-19(29)10-16(28)11-20(22)30/h10-12,14-15,17-18H,3-9,13H2,1-2H3,(H2,31,39)(H,34,35)(H,32,33,36).
What are the key properties of propan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate?
propan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 607.52 g/mol, XLogP of 5.65, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[[9-(4-carbamoylcyclohexyl)-8-(2,4-dichloro-6-fluoroanilino)purin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 121254523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).