N-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C23H30N10O4 — CID 90766932

IUPACN-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)NC1CC(n2cnc3c(N)nc(N4CCC(NC(=O)Nc5cccnc5)C4)nc32)C(O)C1O
InChIInChI=1S/C23H30N10O4/c1-2-16(34)29-14-8-15(19(36)18(14)35)33-11-26-17-20(24)30-22(31-21(17)33)32-7-5-13(10-32)28-23(37)27-12-4-3-6-25-9-12/h3-4,6,9,11,13-15,18-19,35-36H,2,5,7-8,10H2,1H3,(H,29,34)(H2,24,30,31)(H2,27,28,37)
InChIKeyXWNRPIXZPQGJKH-UHFFFAOYSA-N
MW510.56 g/mol
LogP-0.23
Rot. Bonds6

About N-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 90766932) has the molecular formula C23H30N10O4 and a molecular weight of 510.56 g/mol. Its IUPAC name is N-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID90766932
Molecular FormulaC23H30N10O4
Molecular Weight510.56 g/mol
Exact Mass510.25
IUPAC NameN-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)NC1CC(n2cnc3c(N)nc(N4CCC(NC(=O)Nc5cccnc5)C4)nc32)C(O)C1O
InChIInChI=1S/C23H30N10O4/c1-2-16(34)29-14-8-15(19(36)18(14)35)33-11-26-17-20(24)30-22(31-21(17)33)32-7-5-13(10-32)28-23(37)27-12-4-3-6-25-9-12/h3-4,6,9,11,13-15,18-19,35-36H,2,5,7-8,10H2,1H3,(H,29,34)(H2,24,30,31)(H2,27,28,37)
InChIKeyXWNRPIXZPQGJKH-UHFFFAOYSA-N
XLogP-0.23
TPSA196.44 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 5-0.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[(1S,2R,3S,4R)-4-[6-amino-2-[(3R)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11540762
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[(2-hydroxy-2,2-diphenylethyl)amino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]cyclopentyl]propanamide
CID 68923978
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 68916507
N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 68922140
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 66630687
3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 24863989
1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;hydrochloride
CID 66630362
N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771618
(2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide
CID 66645609
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24863812
N-[(1S,2R,3S,4R)-4-[2-[(3S)-3-[[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]cyclohexyl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59418873
N-[(1R,2R,3S,4S)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(3-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;methane
CID 158361282

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 90766932) is N-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)NC1CC(n2cnc3c(N)nc(N4CCC(NC(=O)Nc5cccnc5)C4)nc32)C(O)C1O.
What is the InChIKey of N-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is XWNRPIXZPQGJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N10O4/c1-2-16(34)29-14-8-15(19(36)18(14)35)33-11-26-17-20(24)30-22(31-21(17)33)32-7-5-13(10-32)28-23(37)27-12-4-3-6-25-9-12/h3-4,6,9,11,13-15,18-19,35-36H,2,5,7-8,10H2,1H3,(H,29,34)(H2,24,30,31)(H2,27,28,37).
What are the key properties of N-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 510.56 g/mol, XLogP of -0.23, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 90766932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).