[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid

C17H25ClN4O4 — CID 87428391

IUPAC[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid
SMILESCCOC(OCC)c1cc2cnc(Cl)nc2n1C(CNC(=O)O)C(C)C
InChIInChI=1S/C17H25ClN4O4/c1-5-25-15(26-6-2)12-7-11-8-19-16(18)21-14(11)22(12)13(10(3)4)9-20-17(23)24/h7-8,10,13,15,20H,5-6,9H2,1-4H3,(H,23,24)
InChIKeyGKKGEQMPYAYVNJ-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.62
Rot. Bonds9

About [2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid

[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid (PubChem CID 87428391) has the molecular formula C17H25ClN4O4 and a molecular weight of 384.86 g/mol. Its IUPAC name is [2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid.

Molecular Properties

Compound Name[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid
PubChem CID87428391
Molecular FormulaC17H25ClN4O4
Molecular Weight384.86 g/mol
Exact Mass384.16
IUPAC Name[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid
SMILESCCOC(OCC)c1cc2cnc(Cl)nc2n1C(CNC(=O)O)C(C)C
InChIInChI=1S/C17H25ClN4O4/c1-5-25-15(26-6-2)12-7-11-8-19-16(18)21-14(11)22(12)13(10(3)4)9-20-17(23)24/h7-8,10,13,15,20H,5-6,9H2,1-4H3,(H,23,24)
InChIKeyGKKGEQMPYAYVNJ-UHFFFAOYSA-N
XLogP3.62
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid?
The IUPAC name of [2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid (CID 87428391) is [2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid.
What is the SMILES notation for [2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid?
The canonical SMILES for [2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid is CCOC(OCC)c1cc2cnc(Cl)nc2n1C(CNC(=O)O)C(C)C.
What is the InChIKey of [2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid?
The InChIKey is GKKGEQMPYAYVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O4/c1-5-25-15(26-6-2)12-7-11-8-19-16(18)21-14(11)22(12)13(10(3)4)9-20-17(23)24/h7-8,10,13,15,20H,5-6,9H2,1-4H3,(H,23,24).
What are the key properties of [2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid?
[2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid has a molecular weight of 384.86 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-methylbutyl]carbamic acid is sourced from PubChem (CID 87428391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).