tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate

C17H25N7O3 — CID 90168720

IUPACtert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate
SMILESCCn1c(C(N)=O)nc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C17H25N7O3/c1-5-24-14-11(22-15(24)12(18)25)13(19-9-20-14)21-10-6-7-23(8-10)16(26)27-17(2,3)4/h9-10H,5-8H2,1-4H3,(H2,18,25)(H,19,20,21)/t10-/m0/s1
InChIKeyBMCICIRCNZLLLL-JTQLQIEISA-N
MW375.43 g/mol
LogP1.37
Rot. Bonds4

About tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 90168720) has the molecular formula C17H25N7O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate
PubChem CID90168720
Molecular FormulaC17H25N7O3
Molecular Weight375.43 g/mol
Exact Mass375.20
IUPAC Nametert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate
SMILESCCn1c(C(N)=O)nc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C17H25N7O3/c1-5-24-14-11(22-15(24)12(18)25)13(19-9-20-14)21-10-6-7-23(8-10)16(26)27-17(2,3)4/h9-10H,5-8H2,1-4H3,(H2,18,25)(H,19,20,21)/t10-/m0/s1
InChIKeyBMCICIRCNZLLLL-JTQLQIEISA-N
XLogP1.37
TPSA128.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (3S)-3-[[8-(tert-butylcarbamoyl)-9-ethylpurin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168815
tert-butyl (3S)-3-[[9-ethyl-8-(6-methoxy-3-pyridinyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 90168703
tert-butyl (3R)-3-[[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 129062408
6-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-N-(1-cyclopropylethyl)-9-ethylpurine-8-carboxamide
CID 134402257
tert-butyl (3S)-3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]amino]piperidine-1-carboxylate
CID 90159413
2-fluoroethyl (3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 122416940
1-[(3S)-3-[[9-ethyl-8-(trifluoromethyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168747
tert-butyl 3-[[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 118525093
1-[(3S)-3-[[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]amino]pyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 90168902
tert-butyl 3-[[8-[3-(2,6-difluorophenoxy)prop-1-ynyl]-9-[(4-methoxyphenyl)methyl]purin-6-yl]amino]pyrrolidine-1-carboxylate
CID 118525095
1-[(3S)-3-[[9-ethyl-8-(2-methylpropyl)purin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 121483567
azetidin-1-yl-[(3S)-3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 90168630

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate (CID 90168720) is tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate is CCn1c(C(N)=O)nc2c(N[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21.
What is the InChIKey of tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is BMCICIRCNZLLLL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H25N7O3/c1-5-24-14-11(22-15(24)12(18)25)13(19-9-20-14)21-10-6-7-23(8-10)16(26)27-17(2,3)4/h9-10H,5-8H2,1-4H3,(H2,18,25)(H,19,20,21)/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(8-carbamoyl-9-ethylpurin-6-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90168720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).