7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one

C23H36ClN3O3 — CID 161203326

IUPAC7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one
SMILESCCOC(OCC)c1cc2cnc(Cl)nc2n1C(CCC(=O)CC(C)(C)C)C(C)C
InChIInChI=1S/C23H36ClN3O3/c1-8-29-21(30-9-2)19-12-16-14-25-22(24)26-20(16)27(19)18(15(3)4)11-10-17(28)13-23(5,6)7/h12,14-15,18,21H,8-11,13H2,1-7H3
InChIKeyUVGTUVBXJXPDRW-UHFFFAOYSA-N
MW438.01 g/mol
LogP6.14
Rot. Bonds11

About 7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one

7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one (PubChem CID 161203326) has the molecular formula C23H36ClN3O3 and a molecular weight of 438.01 g/mol. Its IUPAC name is 7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one.

Molecular Properties

Compound Name7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one
PubChem CID161203326
Molecular FormulaC23H36ClN3O3
Molecular Weight438.01 g/mol
Exact Mass437.24
IUPAC Name7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one
SMILESCCOC(OCC)c1cc2cnc(Cl)nc2n1C(CCC(=O)CC(C)(C)C)C(C)C
InChIInChI=1S/C23H36ClN3O3/c1-8-29-21(30-9-2)19-12-16-14-25-22(24)26-20(16)27(19)18(15(3)4)11-10-17(28)13-23(5,6)7/h12,14-15,18,21H,8-11,13H2,1-7H3
InChIKeyUVGTUVBXJXPDRW-UHFFFAOYSA-N
XLogP6.14
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.01
LogP ≤ 56.14
H-Bond Donors ≤ 50
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 7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one?
The IUPAC name of 7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one (CID 161203326) is 7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one.
What is the SMILES notation for 7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one?
The canonical SMILES for 7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one is CCOC(OCC)c1cc2cnc(Cl)nc2n1C(CCC(=O)CC(C)(C)C)C(C)C.
What is the InChIKey of 7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one?
The InChIKey is UVGTUVBXJXPDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN3O3/c1-8-29-21(30-9-2)19-12-16-14-25-22(24)26-20(16)27(19)18(15(3)4)11-10-17(28)13-23(5,6)7/h12,14-15,18,21H,8-11,13H2,1-7H3.
What are the key properties of 7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one?
7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one has a molecular weight of 438.01 g/mol, XLogP of 6.14, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2,2,8-trimethylnonan-4-one is sourced from PubChem (CID 161203326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).