tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate

C28H36ClN7O3 — CID 167549175

IUPACtert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate
SMILESCCc1cc(Cl)cc(N2CC[C@](C)(C(=O)NC3CC3)C2)c1Cn1cnc2c(NC(=O)OC(C)(C)C)ncnc21
InChIInChI=1S/C28H36ClN7O3/c1-6-17-11-18(29)12-21(35-10-9-28(5,14-35)25(37)33-19-7-8-19)20(17)13-36-16-32-22-23(30-15-31-24(22)36)34-26(38)39-27(2,3)4/h11-12,15-16,19H,6-10,13-14H2,1-5H3,(H,33,37)(H,30,31,34,38)/t28-/m0/s1
InChIKeyCELQKFXIXLDZAM-NDEPHWFRSA-N
MW554.10 g/mol
LogP4.93
Rot. Bonds7

About tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate

tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate (PubChem CID 167549175) has the molecular formula C28H36ClN7O3 and a molecular weight of 554.10 g/mol. Its IUPAC name is tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate
PubChem CID167549175
Molecular FormulaC28H36ClN7O3
Molecular Weight554.10 g/mol
Exact Mass553.26
IUPAC Nametert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate
SMILESCCc1cc(Cl)cc(N2CC[C@](C)(C(=O)NC3CC3)C2)c1Cn1cnc2c(NC(=O)OC(C)(C)C)ncnc21
InChIInChI=1S/C28H36ClN7O3/c1-6-17-11-18(29)12-21(35-10-9-28(5,14-35)25(37)33-19-7-8-19)20(17)13-36-16-32-22-23(30-15-31-24(22)36)34-26(38)39-27(2,3)4/h11-12,15-16,19H,6-10,13-14H2,1-5H3,(H,33,37)(H,30,31,34,38)/t28-/m0/s1
InChIKeyCELQKFXIXLDZAM-NDEPHWFRSA-N
XLogP4.93
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.10
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[9-[[4-chloro-2-[(3R)-3-(2-cyclopropylacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-6-[(dimethylamino)methyl]phenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 167690588
tert-butyl N-[9-[[4-chloro-6-[(3R)-3-(cyclopropylcarbamoyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-ethenyl-3-fluorophenyl]methyl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 156707204
3-[3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-5-chloro-3-ethylphenyl]pyrrolidin-3-yl]-N-ethylpropanamide
CID 174236879
2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetic acid
CID 10913369
tert-butyl N-[9-[[2,3-dichloro-6-[4-(1H-1,2,4-triazol-5-yl)butoxy]phenyl]methyl]purin-6-yl]carbamate
CID 166874038
3-amino-1-[2-[(6-aminopurin-9-yl)methyl]-4-chloro-3-cyclopropylphenyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 169083456
tert-butyl N-[9-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 122534103
tert-butyl N-[2-(9-benzylpurin-6-yl)-5-chlorophenyl]carbamate
CID 154717362
tert-butyl N-[9-[[5-chloro-4-oxo-3-[(1S)-1-phenylethyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]methyl]purin-6-yl]carbamate
CID 140644530
3-amino-1-[6-[(6-aminopurin-9-yl)methyl]-5-bromo-4-chloro-2,3-dihydro-1-benzofuran-7-yl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 174237024
tert-butyl N-[2-(9-benzylpurin-6-yl)phenyl]carbamate
CID 134847294
benzyl N-[9-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxymethyl)pyrrolidin-1-yl]-2-oxoethyl]purin-6-yl]carbamate
CID 25003082

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate (CID 167549175) is tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate is CCc1cc(Cl)cc(N2CC[C@](C)(C(=O)NC3CC3)C2)c1Cn1cnc2c(NC(=O)OC(C)(C)C)ncnc21.
What is the InChIKey of tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate?
The InChIKey is CELQKFXIXLDZAM-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H36ClN7O3/c1-6-17-11-18(29)12-21(35-10-9-28(5,14-35)25(37)33-19-7-8-19)20(17)13-36-16-32-22-23(30-15-31-24(22)36)34-26(38)39-27(2,3)4/h11-12,15-16,19H,6-10,13-14H2,1-5H3,(H,33,37)(H,30,31,34,38)/t28-/m0/s1.
What are the key properties of tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate?
tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate has a molecular weight of 554.10 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[[4-chloro-2-[(3S)-3-(cyclopropylcarbamoyl)-3-methylpyrrolidin-1-yl]-6-ethylphenyl]methyl]purin-6-yl]carbamate is sourced from PubChem (CID 167549175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).