7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine

C22H23BrN6S — CID 166725025

IUPAC7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine
SMILESCc1cn([C@H]2CC[C@@H](CCc3ccc4cc(Br)c(N)nc4c3)S2)c2ncnc(N)c12
InChIInChI=1S/C22H23BrN6S/c1-12-10-29(22-19(12)21(25)26-11-27-22)18-7-6-15(30-18)5-3-13-2-4-14-9-16(23)20(24)28-17(14)8-13/h2,4,8-11,15,18H,3,5-7H2,1H3,(H2,24,28)(H2,25,26,27)/t15-,18-/m1/s1
InChIKeyJXKIWUFLPJUHKN-CRAIPNDOSA-N
MW483.44 g/mol
LogP5.24
Rot. Bonds4

About 7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine

7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine (PubChem CID 166725025) has the molecular formula C22H23BrN6S and a molecular weight of 483.44 g/mol. Its IUPAC name is 7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine.

Molecular Properties

Compound Name7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine
PubChem CID166725025
Molecular FormulaC22H23BrN6S
Molecular Weight483.44 g/mol
Exact Mass482.09
IUPAC Name7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine
SMILESCc1cn([C@H]2CC[C@@H](CCc3ccc4cc(Br)c(N)nc4c3)S2)c2ncnc(N)c12
InChIInChI=1S/C22H23BrN6S/c1-12-10-29(22-19(12)21(25)26-11-27-22)18-7-6-15(30-18)5-3-13-2-4-14-9-16(23)20(24)28-17(14)8-13/h2,4,8-11,15,18H,3,5-7H2,1H3,(H2,24,28)(H2,25,26,27)/t15-,18-/m1/s1
InChIKeyJXKIWUFLPJUHKN-CRAIPNDOSA-N
XLogP5.24
TPSA95.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine with MolForge

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Related Compounds

(1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
CID 170402952
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]propyl]-3-bromoquinolin-2-amine
CID 167150393
(1R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopent-3-ene-1,2-diol
CID 175486863
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-chloroquinolin-7-yl)methyl]-2-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 146346283
(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)-3-methylcyclopentane-1,2-diol
CID 166484584
[4-amino-7-[3-[2-[2-(methylamino)quinolin-7-yl]ethyl]cyclopentyl]pyrrolo[2,3-d]pyrimidin-5-yl]methanol
CID 156730099
1-[4-amino-6-[[(1R,2S,3R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2,3-dihydroxycyclopentyl]amino]pyrimidin-5-yl]ethanone
CID 177382573
(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-4-methylidenecyclopentane-1,2-diol
CID 158074286
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloroquinolin-2-amine
CID 126638050
5-methyl-7-[5-(quinolin-7-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637741
7-[[(3aR,6R,6aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethylspiro[3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4,3'-cyclobutane]-1'-yl]methyl]-3-bromoquinolin-2-amine
CID 155334533
4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[2-(3-methylquinolin-7-yl)ethyl]cyclopentan-1-ol
CID 166776548

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine?
The IUPAC name of 7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine (CID 166725025) is 7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine.
What is the SMILES notation for 7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine?
The canonical SMILES for 7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine is Cc1cn([C@H]2CC[C@@H](CCc3ccc4cc(Br)c(N)nc4c3)S2)c2ncnc(N)c12.
What is the InChIKey of 7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine?
The InChIKey is JXKIWUFLPJUHKN-CRAIPNDOSA-N. The full InChI is InChI=1S/C22H23BrN6S/c1-12-10-29(22-19(12)21(25)26-11-27-22)18-7-6-15(30-18)5-3-13-2-4-14-9-16(23)20(24)28-17(14)8-13/h2,4,8-11,15,18H,3,5-7H2,1H3,(H2,24,28)(H2,25,26,27)/t15-,18-/m1/s1.
What are the key properties of 7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine?
7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine has a molecular weight of 483.44 g/mol, XLogP of 5.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2R,5R)-5-(4-amino-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)thiolan-2-yl]ethyl]-3-bromoquinolin-2-amine is sourced from PubChem (CID 166725025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).