4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol

C18H30ClN3O2 — CID 155705514

IUPAC4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol
SMILESCC.CC(C)(O)O.CCC1CCC(n2ccc3c(Cl)ncnc32)C1
InChIInChI=1S/C13H16ClN3.C3H8O2.C2H6/c1-2-9-3-4-10(7-9)17-6-5-11-12(14)15-8-16-13(11)17;1-3(2,4)5;1-2/h5-6,8-10H,2-4,7H2,1H3;4-5H,1-2H3;1-2H3
InChIKeyLLMCTPCHQAPUNJ-UHFFFAOYSA-N
MW355.91 g/mol
LogP4.57
Rot. Bonds2

About 4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol

4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol (PubChem CID 155705514) has the molecular formula C18H30ClN3O2 and a molecular weight of 355.91 g/mol. Its IUPAC name is 4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol.

Molecular Properties

Compound Name4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol
PubChem CID155705514
Molecular FormulaC18H30ClN3O2
Molecular Weight355.91 g/mol
Exact Mass355.20
IUPAC Name4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol
SMILESCC.CC(C)(O)O.CCC1CCC(n2ccc3c(Cl)ncnc32)C1
InChIInChI=1S/C13H16ClN3.C3H8O2.C2H6/c1-2-9-3-4-10(7-9)17-6-5-11-12(14)15-8-16-13(11)17;1-3(2,4)5;1-2/h5-6,8-10H,2-4,7H2,1H3;4-5H,1-2H3;1-2H3
InChIKeyLLMCTPCHQAPUNJ-UHFFFAOYSA-N
XLogP4.57
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.91
LogP ≤ 54.57
H-Bond Donors ≤ 52
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

[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl 4-methylbenzenesulfonate;propane-2,2-diol
CID 145263750
methyl 3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1-carboxylate
CID 167461313
7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-cyclobutylquinolin-2-amine;propane-2,2-diol
CID 145263938
7-[2-[3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine;propane-2,2-diol
CID 145263868
7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol
CID 142318317
tert-butyl 4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)piperidine-1-carboxylate
CID 58270310
tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate
CID 156542810
(1S,2R,4R)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)cyclopentan-1-ol
CID 87314860
[5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-3-methyloxolan-2-yl]methanol;propane-2,2-diol
CID 142528248
(1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol
CID 159403770
7-[3-(methylaminomethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 123569823
7-[3-[(4-chlorophenyl)methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 142419646

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol?
The IUPAC name of 4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol (CID 155705514) is 4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol.
What is the SMILES notation for 4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol?
The canonical SMILES for 4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol is CC.CC(C)(O)O.CCC1CCC(n2ccc3c(Cl)ncnc32)C1.
What is the InChIKey of 4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol?
The InChIKey is LLMCTPCHQAPUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3.C3H8O2.C2H6/c1-2-9-3-4-10(7-9)17-6-5-11-12(14)15-8-16-13(11)17;1-3(2,4)5;1-2/h5-6,8-10H,2-4,7H2,1H3;4-5H,1-2H3;1-2H3.
What are the key properties of 4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol?
4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol has a molecular weight of 355.91 g/mol, XLogP of 4.57, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol is sourced from PubChem (CID 155705514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).