7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol

C18H28N4O2 — CID 142318317

IUPAC7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol
SMILESC=CCCC1CCC(n2ccc3c(N)ncnc32)C1.CC(C)(O)O
InChIInChI=1S/C15H20N4.C3H8O2/c1-2-3-4-11-5-6-12(9-11)19-8-7-13-14(16)17-10-18-15(13)19;1-3(2,4)5/h2,7-8,10-12H,1,3-6,9H2,(H2,16,17,18);4-5H,1-2H3
InChIKeyBUVWMSQJSMBLSY-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.03
Rot. Bonds4

About 7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol

7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol (PubChem CID 142318317) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol.

Molecular Properties

Compound Name7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol
PubChem CID142318317
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol
SMILESC=CCCC1CCC(n2ccc3c(N)ncnc32)C1.CC(C)(O)O
InChIInChI=1S/C15H20N4.C3H8O2/c1-2-3-4-11-5-6-12(9-11)19-8-7-13-14(16)17-10-18-15(13)19;1-3(2,4)5/h2,7-8,10-12H,1,3-6,9H2,(H2,16,17,18);4-5H,1-2H3
InChIKeyBUVWMSQJSMBLSY-UHFFFAOYSA-N
XLogP3.03
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(4-aminobutyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 167462175
7-[3-(methylaminomethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 123569823
7-[3-[2-(6-amino-3-pyridinyl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134417070
N-[7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]imidazo[1,2-a]pyridin-2-yl]acetamide;propane-2,2-diol
CID 142318310
7-[3-[(4-chlorophenyl)methyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 142419646
4-chloro-7-(3-ethylcyclopentyl)pyrrolo[2,3-d]pyrimidine;ethane;propane-2,2-diol
CID 155705514
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloroquinolin-2-amine
CID 126638050
tert-butyl N-[2-[(2S)-1-[[(1R,3S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]methyl]pyrrolidin-2-yl]ethyl]carbamate
CID 156542902
7-[3-[2-(2,2-dimethyl-1,3-dihydropyrrolo[2,3-b]quinolin-7-yl)ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 155362929
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-N-(2,2,2-trifluoroethyl)quinolin-2-amine
CID 145263806
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloro-5-fluoroquinolin-2-amine;ethene
CID 155705457
ethane;propane-2,2-diol;7-[3-[(E)-2-quinolin-7-ylethenyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 145263698

Frequently Asked Questions

What is the IUPAC name of 7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol?
The IUPAC name of 7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol (CID 142318317) is 7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol.
What is the SMILES notation for 7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol?
The canonical SMILES for 7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol is C=CCCC1CCC(n2ccc3c(N)ncnc32)C1.CC(C)(O)O.
What is the InChIKey of 7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol?
The InChIKey is BUVWMSQJSMBLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4.C3H8O2/c1-2-3-4-11-5-6-12(9-11)19-8-7-13-14(16)17-10-18-15(13)19;1-3(2,4)5/h2,7-8,10-12H,1,3-6,9H2,(H2,16,17,18);4-5H,1-2H3.
What are the key properties of 7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol?
7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol has a molecular weight of 332.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-but-3-enylcyclopentyl)pyrrolo[2,3-d]pyrimidin-4-amine;propane-2,2-diol is sourced from PubChem (CID 142318317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).