N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide

C26H41F3N8O4S — CID 87083255

IUPACN-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
SMILESCCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)CCSC)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H41F3N8O4S/c1-5-8-36(24(41)26(27,28)29)17-11-18(21(40)20(17)39)37-14-30-19-22(31-15(13-38)7-10-42-4)32-25(33-23(19)37)35-9-6-16(12-35)34(2)3/h14-18,20-21,38-40H,5-13H2,1-4H3,(H,31,32,33)/t15-,16+,17-,18+,20+,21-/m0/s1
InChIKeyQUMLQRNSWWRBQM-VQHSRYPXSA-N
MW618.73 g/mol
LogP1.33
Rot. Bonds12

About N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide

N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide (PubChem CID 87083255) has the molecular formula C26H41F3N8O4S and a molecular weight of 618.73 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
PubChem CID87083255
Molecular FormulaC26H41F3N8O4S
Molecular Weight618.73 g/mol
Exact Mass618.29
IUPAC NameN-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
SMILESCCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)CCSC)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H41F3N8O4S/c1-5-8-36(24(41)26(27,28)29)17-11-18(21(40)20(17)39)37-14-30-19-22(31-15(13-38)7-10-42-4)32-25(33-23(19)37)35-9-6-16(12-35)34(2)3/h14-18,20-21,38-40H,5-13H2,1-4H3,(H,31,32,33)/t15-,16+,17-,18+,20+,21-/m0/s1
InChIKeyQUMLQRNSWWRBQM-VQHSRYPXSA-N
XLogP1.33
TPSA143.11 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.73
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide (CID 87083255) is N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide is CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)CCSC)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
The InChIKey is QUMLQRNSWWRBQM-VQHSRYPXSA-N. The full InChI is InChI=1S/C26H41F3N8O4S/c1-5-8-36(24(41)26(27,28)29)17-11-18(21(40)20(17)39)37-14-30-19-22(31-15(13-38)7-10-42-4)32-25(33-23(19)37)35-9-6-16(12-35)34(2)3/h14-18,20-21,38-40H,5-13H2,1-4H3,(H,31,32,33)/t15-,16+,17-,18+,20+,21-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide has a molecular weight of 618.73 g/mol, XLogP of 1.33, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide is sourced from PubChem (CID 87083255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).