2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C15H20N4O4 — CID 139515990

IUPAC2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ncc2cc(C(=O)O)n(CCNC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C15H20N4O4/c1-9-17-8-10-7-11(13(20)21)19(12(10)18-9)6-5-16-14(22)23-15(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,22)(H,20,21)
InChIKeyOOKHHYRHJTZLFI-UHFFFAOYSA-N
MW320.35 g/mol
LogP1.96
Rot. Bonds4

About 2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 139515990) has the molecular formula C15H20N4O4 and a molecular weight of 320.35 g/mol. Its IUPAC name is 2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID139515990
Molecular FormulaC15H20N4O4
Molecular Weight320.35 g/mol
Exact Mass320.15
IUPAC Name2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCc1ncc2cc(C(=O)O)n(CCNC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C15H20N4O4/c1-9-17-8-10-7-11(13(20)21)19(12(10)18-9)6-5-16-14(22)23-15(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,22)(H,20,21)
InChIKeyOOKHHYRHJTZLFI-UHFFFAOYSA-N
XLogP1.96
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[2-(2,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-3,3-dimethylbutyl]carbamate
CID 170077871
tert-butyl N-[2-(2-chloro-6-formylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]carbamate
CID 86695605
tert-butyl N-[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
CID 87428127
tert-butyl N-[2-[2-chloro-6-[ethoxy(methoxy)methyl]pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]carbamate
CID 121290216
2-chloro-7-[2-[[3-[(2-methylpropan-2-yl)oxy]oxiran-2-yl]amino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 163513549
tert-butyl N-[2-(2,6-dimethyl-4-sulfanylidene-1-pyridinyl)ethyl]carbamate
CID 13199803
tert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate
CID 88898990
tert-butyl N-[2-(2-chloro-4,5-dimethylimidazol-1-yl)ethyl]carbamate
CID 139555936
diethyl 1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrazole-3,5-dicarboxylate
CID 67968131
ethyl 6,7-dimethyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]indole-2-carboxylate
CID 170610188
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
tert-butyl N-[2-[2-(5-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate
CID 144936831

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 139515990) is 2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is Cc1ncc2cc(C(=O)O)n(CCNC(=O)OC(C)(C)C)c2n1.
What is the InChIKey of 2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is OOKHHYRHJTZLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O4/c1-9-17-8-10-7-11(13(20)21)19(12(10)18-9)6-5-16-14(22)23-15(2,3)4/h7-8H,5-6H2,1-4H3,(H,16,22)(H,20,21).
What are the key properties of 2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 320.35 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 139515990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).