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

C14H17ClN4O4 — CID 86695604

IUPAC2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCn1c(C(=O)O)cc2cnc(Cl)nc21
InChIInChI=1S/C14H17ClN4O4/c1-14(2,3)23-13(22)16-4-5-19-9(11(20)21)6-8-7-17-12(15)18-10(8)19/h6-7H,4-5H2,1-3H3,(H,16,22)(H,20,21)
InChIKeyJAYUZMQXOVDELP-UHFFFAOYSA-N
MW340.77 g/mol
LogP2.31
Rot. Bonds4

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

2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (PubChem CID 86695604) has the molecular formula C14H17ClN4O4 and a molecular weight of 340.77 g/mol. Its IUPAC name is 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
PubChem CID86695604
Molecular FormulaC14H17ClN4O4
Molecular Weight340.77 g/mol
Exact Mass340.09
IUPAC Name2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
SMILESCC(C)(C)OC(=O)NCCn1c(C(=O)O)cc2cnc(Cl)nc21
InChIInChI=1S/C14H17ClN4O4/c1-14(2,3)23-13(22)16-4-5-19-9(11(20)21)6-8-7-17-12(15)18-10(8)19/h6-7H,4-5H2,1-3H3,(H,16,22)(H,20,21)
InChIKeyJAYUZMQXOVDELP-UHFFFAOYSA-N
XLogP2.31
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 52.31
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-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The IUPAC name of 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid (CID 86695604) is 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is CC(C)(C)OC(=O)NCCn1c(C(=O)O)cc2cnc(Cl)nc21.
What is the InChIKey of 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
The InChIKey is JAYUZMQXOVDELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O4/c1-14(2,3)23-13(22)16-4-5-19-9(11(20)21)6-8-7-17-12(15)18-10(8)19/h6-7H,4-5H2,1-3H3,(H,16,22)(H,20,21).
What are the key properties of 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid?
2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid has a molecular weight of 340.77 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid is sourced from PubChem (CID 86695604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).