(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol

C24H26BrN5O2 — CID 158070095

IUPAC(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol
SMILESC[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H26BrN5O2/c1-24(7-4-13-2-3-14-11-16(25)22(27)29-18(14)10-13)12-19(20(31)21(24)32)30-9-6-15-17(26)5-8-28-23(15)30/h2-3,5-6,8-11,19-21,31-32H,4,7,12H2,1H3,(H2,26,28)(H2,27,29)/t19-,20+,21+,24+/m1/s1
InChIKeyCENADEJTFNEGPF-XBJMDHIQSA-N
MW496.41 g/mol
LogP3.82
Rot. Bonds4

About (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol

(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol (PubChem CID 158070095) has the molecular formula C24H26BrN5O2 and a molecular weight of 496.41 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol
PubChem CID158070095
Molecular FormulaC24H26BrN5O2
Molecular Weight496.41 g/mol
Exact Mass495.13
IUPAC Name(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol
SMILESC[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H26BrN5O2/c1-24(7-4-13-2-3-14-11-16(25)22(27)29-18(14)10-13)12-19(20(31)21(24)32)30-9-6-15-17(26)5-8-28-23(15)30/h2-3,5-6,8-11,19-21,31-32H,4,7,12H2,1H3,(H2,26,28)(H2,27,29)/t19-,20+,21+,24+/m1/s1
InChIKeyCENADEJTFNEGPF-XBJMDHIQSA-N
XLogP3.82
TPSA123.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 53.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol with MolForge

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Related Compounds

(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol
CID 160671087
7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-2,3-dihydroxy-1-methylcyclopentyl]ethyl]-4H-[1,4]oxazino[3,2-b]quinolin-3-one
CID 163427907
(1S,2R,3R,5R)-3-[2-(2-amino-3-bromo-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol
CID 161335904
(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
(1S,2R,3S,5S)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-methylcyclopentane-1,2-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol;(2R,3S,4R,5R)-2-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)thiolane-3,4-diol;(1S,2R,3S,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol;(2R,3S,4R,5R)-2-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)thiolane-3,4-diol;(1S,2R,3S,5S)-5-(7-aminopyrazolo[1,5-a]pyrimidin-3-yl)-3-[2-(2-aminoquinolin-7-yl)ethyl]-3-methylcyclopentane-1,2-diol
CID 161342172
(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
(1R,2R,3S,4R,5S)-1-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-b]pyridin-1-yl)bicyclo[3.1.0]hexane-2,3-diol
CID 163454774
7-[2-[(3aR,4S,6R,6aS)-6-(4-amino-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2,4-trimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-yl]ethyl]-3-bromoquinolin-2-amine
CID 155623311
(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
(1S,2R,3R,5R)-3-[1-(2-amino-3-bromoquinolin-7-yl)propan-2-yl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-ethynylcyclopentane-1,2-diol
CID 138748179
(1S,2R,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(difluoromethyl)cyclopentane-1,2-diol
CID 158042552
(1S,2R,3R,5R)-3-[2-(2-amino-3-chloro-5-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-(fluoromethyl)cyclopentane-1,2-diol
CID 158042551

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol (CID 158070095) is (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol is C[C@]1(CCc2ccc3cc(Br)c(N)nc3c2)C[C@@H](n2ccc3c(N)ccnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol?
The InChIKey is CENADEJTFNEGPF-XBJMDHIQSA-N. The full InChI is InChI=1S/C24H26BrN5O2/c1-24(7-4-13-2-3-14-11-16(25)22(27)29-18(14)10-13)12-19(20(31)21(24)32)30-9-6-15-17(26)5-8-28-23(15)30/h2-3,5-6,8-11,19-21,31-32H,4,7,12H2,1H3,(H2,26,28)(H2,27,29)/t19-,20+,21+,24+/m1/s1.
What are the key properties of (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol has a molecular weight of 496.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-b]pyridin-1-yl)-3-methylcyclopentane-1,2-diol is sourced from PubChem (CID 158070095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).