(1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

C23H25BrN6O2 — CID 175496670

IUPAC(1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESNc1nc2cc(/C=C/CC3CC(N4CCc5c(N)ncnc54)[C@@H](O)C3O)ccc2cc1Br
InChIInChI=1S/C23H25BrN6O2/c24-16-9-13-5-4-12(8-17(13)29-22(16)26)2-1-3-14-10-18(20(32)19(14)31)30-7-6-15-21(25)27-11-28-23(15)30/h1-2,4-5,8-9,11,14,18-20,31-32H,3,6-7,10H2,(H2,26,29)(H2,25,27,28)/b2-1+/t14?,18?,19?,20-/m1/s1
InChIKeyMHHJLWCODMSYJY-GIQBNNBYSA-N
MW497.40 g/mol
LogP2.53
Rot. Bonds4

About (1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

(1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (PubChem CID 175496670) has the molecular formula C23H25BrN6O2 and a molecular weight of 497.40 g/mol. Its IUPAC name is (1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
PubChem CID175496670
Molecular FormulaC23H25BrN6O2
Molecular Weight497.40 g/mol
Exact Mass496.12
IUPAC Name(1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESNc1nc2cc(/C=C/CC3CC(N4CCc5c(N)ncnc54)[C@@H](O)C3O)ccc2cc1Br
InChIInChI=1S/C23H25BrN6O2/c24-16-9-13-5-4-12(8-17(13)29-22(16)26)2-1-3-14-10-18(20(32)19(14)31)30-7-6-15-21(25)27-11-28-23(15)30/h1-2,4-5,8-9,11,14,18-20,31-32H,3,6-7,10H2,(H2,26,29)(H2,25,27,28)/b2-1+/t14?,18?,19?,20-/m1/s1
InChIKeyMHHJLWCODMSYJY-GIQBNNBYSA-N
XLogP2.53
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.40
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (CID 175496670) is (1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is Nc1nc2cc(/C=C/CC3CC(N4CCc5c(N)ncnc54)[C@@H](O)C3O)ccc2cc1Br.
What is the InChIKey of (1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The InChIKey is MHHJLWCODMSYJY-GIQBNNBYSA-N. The full InChI is InChI=1S/C23H25BrN6O2/c24-16-9-13-5-4-12(8-17(13)29-22(16)26)2-1-3-14-10-18(20(32)19(14)31)30-7-6-15-21(25)27-11-28-23(15)30/h1-2,4-5,8-9,11,14,18-20,31-32H,3,6-7,10H2,(H2,26,29)(H2,25,27,28)/b2-1+/t14?,18?,19?,20-/m1/s1.
What are the key properties of (1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
(1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol has a molecular weight of 497.40 g/mol, XLogP of 2.53, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[(E)-3-(2-amino-3-bromoquinolin-7-yl)prop-2-enyl]-5-(4-amino-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 175496670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).