2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine

C16H22ClN3O2 — CID 58315449

IUPAC2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine
SMILESCCOC(OCC)c1cc2cnc(Cl)nc2n1C1CCCC1
InChIInChI=1S/C16H22ClN3O2/c1-3-21-15(22-4-2)13-9-11-10-18-16(17)19-14(11)20(13)12-7-5-6-8-12/h9-10,12,15H,3-8H2,1-2H3
InChIKeyYWICPKUTHUYIHQ-UHFFFAOYSA-N
MW323.82 g/mol
LogP4.27
Rot. Bonds6

About 2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine

2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine (PubChem CID 58315449) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is 2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine
PubChem CID58315449
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Name2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine
SMILESCCOC(OCC)c1cc2cnc(Cl)nc2n1C1CCCC1
InChIInChI=1S/C16H22ClN3O2/c1-3-21-15(22-4-2)13-9-11-10-18-16(17)19-14(11)20(13)12-7-5-6-8-12/h9-10,12,15H,3-8H2,1-2H3
InChIKeyYWICPKUTHUYIHQ-UHFFFAOYSA-N
XLogP4.27
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 86693573
CID 86693573
CID 129765318
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CID 135263681
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CID 177909527
CID 177909527
CID 178429950
CID 178429950
CID 129770304
CID 129770304
CID 138376851
CID 138376851
CID 153630471
CID 153630471
CID 46205398
CID 46205398
CID 57383957
CID 57383957
CID 58015866
CID 58015866
CID 58015884
CID 58015884

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine (CID 58315449) is 2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine is CCOC(OCC)c1cc2cnc(Cl)nc2n1C1CCCC1.
What is the InChIKey of 2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine?
The InChIKey is YWICPKUTHUYIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-3-21-15(22-4-2)13-9-11-10-18-16(17)19-14(11)20(13)12-7-5-6-8-12/h9-10,12,15H,3-8H2,1-2H3.
What are the key properties of 2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine?
2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine has a molecular weight of 323.82 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-cyclopentyl-6-(diethoxymethyl)pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 58315449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).