N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

C20H22N4O3 — CID 157138943

IUPACN-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESCCC1CC(n2ccc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1O
InChIInChI=1S/C20H22N4O3/c1-2-12-10-15(17(26)16(12)25)24-9-8-14-18(21-11-22-19(14)24)23-20(27)13-6-4-3-5-7-13/h3-9,11-12,15-17,25-26H,2,10H2,1H3,(H,21,22,23,27)
InChIKeyKWZQNKIGSADKRX-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.38
Rot. Bonds4

About N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide

N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (PubChem CID 157138943) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
PubChem CID157138943
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC NameN-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
SMILESCCC1CC(n2ccc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1O
InChIInChI=1S/C20H22N4O3/c1-2-12-10-15(17(26)16(12)25)24-9-8-14-18(21-11-22-19(14)24)23-20(27)13-6-4-3-5-7-13/h3-9,11-12,15-17,25-26H,2,10H2,1H3,(H,21,22,23,27)
InChIKeyKWZQNKIGSADKRX-UHFFFAOYSA-N
XLogP2.38
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

CID 161305232
CID 161305232
N-[1-[(2R,4S,5R)-5-ethyl-4-hydroxyoxolan-2-yl]pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
CID 157118140
[(2R,3R,5R)-5-(4-benzamidopyrrolo[2,3-d]pyrimidin-7-yl)-2-ethyloxolan-3-yl] 4-nitrobenzoate
CID 163646996
N-[9-[(1R,2R,3S)-3-ethyl-2-(trityloxymethyl)cyclobutyl]purin-6-yl]benzamide
CID 158644304
N-[7-[4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 77234462
(1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[3-(2-phenylethylamino)propylsulfanylmethyl]cyclopentane-1,2-diol
CID 167460810
N-[7-(4-hydroxybutyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide
CID 170104162
(1R,2S,3R,5S)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-ethyl-2-fluorocyclopentan-1-ol
CID 159403770
(1R,3R,5R)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 159888953
(1R,2S,5R)-3-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 146602862
N-[7-[(1R,2S,3R,4R)-4-[[ethenyl-(3-methyl-1-methyliminobut-2-en-2-yl)amino]methyl]-2,3-dihydroxycyclopentyl]pyrrolo[2,3-d]pyrimidin-4-yl]-2,2,2-trifluoroacetamide
CID 134417048
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(dimethylamino)methyl]cyclopentane-1,2-diol
CID 129189796

Frequently Asked Questions

What is the IUPAC name of N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The IUPAC name of N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide (CID 157138943) is N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is CCC1CC(n2ccc3c(NC(=O)c4ccccc4)ncnc32)C(O)C1O.
What is the InChIKey of N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
The InChIKey is KWZQNKIGSADKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-2-12-10-15(17(26)16(12)25)24-9-8-14-18(21-11-22-19(14)24)23-20(27)13-6-4-3-5-7-13/h3-9,11-12,15-17,25-26H,2,10H2,1H3,(H,21,22,23,27).
What are the key properties of N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide?
N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide has a molecular weight of 366.42 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-(4-ethyl-2,3-dihydroxycyclopentyl)pyrrolo[2,3-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 157138943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).