(1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol

C22H23BrN6O — CID 170402952

IUPAC(1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
SMILESNc1nc2cc(CC[C@@H]3C[C@@H](O)[C@H](n4ccc5c(N)ncnc54)C3)ccc2cc1Br
InChIInChI=1S/C22H23BrN6O/c23-16-10-14-4-3-12(7-17(14)28-21(16)25)1-2-13-8-18(19(30)9-13)29-6-5-15-20(24)26-11-27-22(15)29/h3-7,10-11,13,18-19,30H,1-2,8-9H2,(H2,25,28)(H2,24,26,27)/t13-,18+,19+/m0/s1
InChIKeyFPZUEDDIZCATPF-MJXNMMHHSA-N
MW467.37 g/mol
LogP3.85
Rot. Bonds4

About (1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol

(1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol (PubChem CID 170402952) has the molecular formula C22H23BrN6O and a molecular weight of 467.37 g/mol. Its IUPAC name is (1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
PubChem CID170402952
Molecular FormulaC22H23BrN6O
Molecular Weight467.37 g/mol
Exact Mass466.11
IUPAC Name(1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
SMILESNc1nc2cc(CC[C@@H]3C[C@@H](O)[C@H](n4ccc5c(N)ncnc54)C3)ccc2cc1Br
InChIInChI=1S/C22H23BrN6O/c23-16-10-14-4-3-12(7-17(14)28-21(16)25)1-2-13-8-18(19(30)9-13)29-6-5-15-20(24)26-11-27-22(15)29/h3-7,10-11,13,18-19,30H,1-2,8-9H2,(H2,25,28)(H2,24,26,27)/t13-,18+,19+/m0/s1
InChIKeyFPZUEDDIZCATPF-MJXNMMHHSA-N
XLogP3.85
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol with MolForge

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Related Compounds

2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclobutylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol
CID 178088970
(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentan-1-ol
CID 170295808
(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
2-[(1R,2R,4S)-4-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]oxypropan-2-ol
CID 167041873
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]-3-chloroquinolin-2-amine
CID 126638050
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(2,3-dihydro-1H-cyclopenta[b]quinolin-6-yl)ethyl]cyclopentane-1,2-diol
CID 164951867
(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
7-[2-[3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]propyl]-3-bromoquinolin-2-amine
CID 167150393
2-[(1R,2R,4S)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentyl]oxypropan-2-ol
CID 163759892
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
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-quinoxalin-6-ylethyl)cyclopentane-1,2-diol
CID 166635108
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol?
The IUPAC name of (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) is (1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol.
What is the SMILES notation for (1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol?
The canonical SMILES for (1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol is Nc1nc2cc(CC[C@@H]3C[C@@H](O)[C@H](n4ccc5c(N)ncnc54)C3)ccc2cc1Br.
What is the InChIKey of (1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol?
The InChIKey is FPZUEDDIZCATPF-MJXNMMHHSA-N. The full InChI is InChI=1S/C22H23BrN6O/c23-16-10-14-4-3-12(7-17(14)28-21(16)25)1-2-13-8-18(19(30)9-13)29-6-5-15-20(24)26-11-27-22(15)29/h3-7,10-11,13,18-19,30H,1-2,8-9H2,(H2,25,28)(H2,24,26,27)/t13-,18+,19+/m0/s1.
What are the key properties of (1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol?
(1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol has a molecular weight of 467.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-4-[2-(2-amino-3-bromoquinolin-7-yl)ethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol is sourced from PubChem (CID 170402952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).