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

C23H30N10O4 — CID 11540762

IUPACN-[(1S,2R,3S,4R)-4-[6-amino-2-[(3R)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(N)nc(N4CC[C@@H](NC(=O)Nc5ccccn5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H30N10O4/c1-2-16(34)28-13-9-14(19(36)18(13)35)33-11-26-17-20(24)30-22(31-21(17)33)32-8-6-12(10-32)27-23(37)29-15-5-3-4-7-25-15/h3-5,7,11-14,18-19,35-36H,2,6,8-10H2,1H3,(H,28,34)(H2,24,30,31)(H2,25,27,29,37)/t12-,13+,14-,18-,19+/m1/s1
InChIKeyJVWGLVXMWCOKHU-RLPAKPQBSA-N
MW510.56 g/mol
LogP-0.23
Rot. Bonds6

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

N-[(1S,2R,3S,4R)-4-[6-amino-2-[(3R)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 11540762) has the molecular formula C23H30N10O4 and a molecular weight of 510.56 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-amino-2-[(3R)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-amino-2-[(3R)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID11540762
Molecular FormulaC23H30N10O4
Molecular Weight510.56 g/mol
Exact Mass510.25
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-amino-2-[(3R)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(N)nc(N4CC[C@@H](NC(=O)Nc5ccccn5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H30N10O4/c1-2-16(34)28-13-9-14(19(36)18(13)35)33-11-26-17-20(24)30-22(31-21(17)33)32-8-6-12(10-32)27-23(37)29-15-5-3-4-7-25-15/h3-5,7,11-14,18-19,35-36H,2,6,8-10H2,1H3,(H,28,34)(H2,24,30,31)(H2,25,27,29,37)/t12-,13+,14-,18-,19+/m1/s1
InChIKeyJVWGLVXMWCOKHU-RLPAKPQBSA-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11628994
N-[4-[6-amino-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 90766932
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-[(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
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-[2-(9H-fluoren-9-yl)ethyl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59418918
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)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(thiophen-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771750
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-acetylpyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59419012
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(4-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 66631208
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630461
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
N-[(1S,2R,3R,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
CID 66645830

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-amino-2-[(3R)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of 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) is N-[(1S,2R,3S,4R)-4-[6-amino-2-[(3R)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-amino-2-[(3R)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-amino-2-[(3R)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(N)nc(N4CC[C@@H](NC(=O)Nc5ccccn5)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-amino-2-[(3R)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is JVWGLVXMWCOKHU-RLPAKPQBSA-N. The full InChI is InChI=1S/C23H30N10O4/c1-2-16(34)28-13-9-14(19(36)18(13)35)33-11-26-17-20(24)30-22(31-21(17)33)32-8-6-12(10-32)27-23(37)29-15-5-3-4-7-25-15/h3-5,7,11-14,18-19,35-36H,2,6,8-10H2,1H3,(H,28,34)(H2,24,30,31)(H2,25,27,29,37)/t12-,13+,14-,18-,19+/m1/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-amino-2-[(3R)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[(1S,2R,3S,4R)-4-[6-amino-2-[(3R)-3-(pyridin-2-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-[(1S,2R,3S,4R)-4-[6-amino-2-[(3R)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 11540762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).