2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C17H23ClN4O4 — CID 86695594

IUPAC2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)C(CNC(=O)OC(C)(C)C)n1c(C(=O)O)cc2cnc(Cl)nc21
InChIInChI=1S/C17H23ClN4O4/c1-9(2)12(8-20-16(25)26-17(3,4)5)22-11(14(23)24)6-10-7-19-15(18)21-13(10)22/h6-7,9,12H,8H2,1-5H3,(H,20,25)(H,23,24)
InChIKeyXHVJXFULOMYGJI-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.50
Rot. Bonds5

About 2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 86695594) has the molecular formula C17H23ClN4O4 and a molecular weight of 382.85 g/mol. Its IUPAC name is 2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID86695594
Molecular FormulaC17H23ClN4O4
Molecular Weight382.85 g/mol
Exact Mass382.14
IUPAC Name2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)C(CNC(=O)OC(C)(C)C)n1c(C(=O)O)cc2cnc(Cl)nc21
InChIInChI=1S/C17H23ClN4O4/c1-9(2)12(8-20-16(25)26-17(3,4)5)22-11(14(23)24)6-10-7-19-15(18)21-13(10)22/h6-7,9,12H,8H2,1-5H3,(H,20,25)(H,23,24)
InChIKeyXHVJXFULOMYGJI-UHFFFAOYSA-N
XLogP3.50
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 86695594) is 2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CC(C)C(CNC(=O)OC(C)(C)C)n1c(C(=O)O)cc2cnc(Cl)nc21.
What is the InChIKey of 2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is XHVJXFULOMYGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O4/c1-9(2)12(8-20-16(25)26-17(3,4)5)22-11(14(23)24)6-10-7-19-15(18)21-13(10)22/h6-7,9,12H,8H2,1-5H3,(H,20,25)(H,23,24).
What are the key properties of 2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 382.85 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 86695594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).