2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

C17H23ClN4O4 — CID 87428079

IUPAC2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(CCNC(=O)OC(C)(C)C)Cn1c(C(=O)O)cc2cnc(Cl)nc21
InChIInChI=1S/C17H23ClN4O4/c1-10(5-6-19-16(25)26-17(2,3)4)9-22-12(14(23)24)7-11-8-20-15(18)21-13(11)22/h7-8,10H,5-6,9H2,1-4H3,(H,19,25)(H,23,24)
InChIKeyQTZPRDIOWXNUMR-UHFFFAOYSA-N
MW382.85 g/mol
LogP3.33
Rot. Bonds6

About 2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid

2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 87428079) has the molecular formula C17H23ClN4O4 and a molecular weight of 382.85 g/mol. Its IUPAC name is 2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID87428079
Molecular FormulaC17H23ClN4O4
Molecular Weight382.85 g/mol
Exact Mass382.14
IUPAC Name2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(CCNC(=O)OC(C)(C)C)Cn1c(C(=O)O)cc2cnc(Cl)nc21
InChIInChI=1S/C17H23ClN4O4/c1-10(5-6-19-16(25)26-17(2,3)4)9-22-12(14(23)24)7-11-8-20-15(18)21-13(11)22/h7-8,10H,5-6,9H2,1-4H3,(H,19,25)(H,23,24)
InChIKeyQTZPRDIOWXNUMR-UHFFFAOYSA-N
XLogP3.33
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 87428079) is 2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CC(CCNC(=O)OC(C)(C)C)Cn1c(C(=O)O)cc2cnc(Cl)nc21.
What is the InChIKey of 2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is QTZPRDIOWXNUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O4/c1-10(5-6-19-16(25)26-17(2,3)4)9-22-12(14(23)24)7-11-8-20-15(18)21-13(11)22/h7-8,10H,5-6,9H2,1-4H3,(H,19,25)(H,23,24).
What are the key properties of 2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 382.85 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 87428079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).