tert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate

C30H33Cl2FN6O3 — CID 58155857

IUPACtert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2ncc3nc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c3n2)cc1F
InChIInChI=1S/C30H33Cl2FN6O3/c1-30(2,3)42-29(40)38-12-6-7-19(16-38)17-39-26-23(36-27(39)25-20(31)8-5-9-21(25)32)15-35-28(37-26)34-14-18-10-11-24(41-4)22(33)13-18/h5,8-11,13,15,19H,6-7,12,14,16-17H2,1-4H3,(H,34,35,37)/t19-/m1/s1
InChIKeyCNAHSUZRCYIWFD-LJQANCHMSA-N
MW615.54 g/mol
LogP7.21
Rot. Bonds7

About tert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate (PubChem CID 58155857) has the molecular formula C30H33Cl2FN6O3 and a molecular weight of 615.54 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate
PubChem CID58155857
Molecular FormulaC30H33Cl2FN6O3
Molecular Weight615.54 g/mol
Exact Mass614.20
IUPAC Nametert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2ncc3nc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c3n2)cc1F
InChIInChI=1S/C30H33Cl2FN6O3/c1-30(2,3)42-29(40)38-12-6-7-19(16-38)17-39-26-23(36-27(39)25-20(31)8-5-9-21(25)32)15-35-28(37-26)34-14-18-10-11-24(41-4)22(33)13-18/h5,8-11,13,15,19H,6-7,12,14,16-17H2,1-4H3,(H,34,35,37)/t19-/m1/s1
InChIKeyCNAHSUZRCYIWFD-LJQANCHMSA-N
XLogP7.21
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.54
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 3-[[8-(2-chloro-6-fluorophenyl)-2-[(3,4-difluorophenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate
CID 66937736
tert-butyl 3-[[2-[(3-chloro-4-hydroxyphenyl)methylamino]-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 67417813
tert-butyl (3R)-3-[[6-(2-chlorophenyl)-2-[(3,4-difluorophenyl)methylamino]-5-methylpyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 67417875
tert-butyl 3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 67428728
tert-butyl (3S)-3-[[6-(2,6-dichlorophenyl)-2-[(3-hydroxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 58423720
tert-butyl 3-[[2-(benzylamino)-6-(2,6-dichlorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]methyl]piperidine-1-carboxylate
CID 67416831
8-(2,4-dichloro-6-methoxyphenyl)-N-[(3,4-difluorophenyl)methyl]-9-[[(3R)-piperidin-3-yl]methyl]purin-2-amine
CID 58155698
8-(2-chloro-6-fluorophenyl)-N-[(4-fluorophenyl)methyl]-9-(pyrrolidin-3-ylmethyl)purin-2-amine
CID 70794257
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
N-benzyl-8-(2,6-dichlorophenyl)-9-[[(3S)-pyrrolidin-3-yl]methyl]purin-2-amine
CID 58155715

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate (CID 58155857) is tert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate is COc1ccc(CNc2ncc3nc(-c4c(Cl)cccc4Cl)n(C[C@@H]4CCCN(C(=O)OC(C)(C)C)C4)c3n2)cc1F.
What is the InChIKey of tert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate?
The InChIKey is CNAHSUZRCYIWFD-LJQANCHMSA-N. The full InChI is InChI=1S/C30H33Cl2FN6O3/c1-30(2,3)42-29(40)38-12-6-7-19(16-38)17-39-26-23(36-27(39)25-20(31)8-5-9-21(25)32)15-35-28(37-26)34-14-18-10-11-24(41-4)22(33)13-18/h5,8-11,13,15,19H,6-7,12,14,16-17H2,1-4H3,(H,34,35,37)/t19-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate has a molecular weight of 615.54 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[8-(2,6-dichlorophenyl)-2-[(3-fluoro-4-methoxyphenyl)methylamino]purin-9-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 58155857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).