trans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol

C22H23FN6O — CID 174020125

IUPACtrans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
SMILESNc1ccc2ccc(CC[C@@H]3CCC(n4ccc5c(N)ncnc54)[C@H]3O)c(F)c2n1
InChIInChI=1S/C22H23FN6O/c23-18-12(1-3-13-6-8-17(24)28-19(13)18)2-4-14-5-7-16(20(14)30)29-10-9-15-21(25)26-11-27-22(15)29/h1,3,6,8-11,14,16,20,30H,2,4-5,7H2,(H2,24,28)(H2,25,26,27)/t14-,16?,20+/m1/s1
InChIKeyKFTGDXUTFRKPJC-WWUFKLEJSA-N
MW406.47 g/mol
LogP3.23
Rot. Bonds4

About trans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol

trans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol (PubChem CID 174020125) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is trans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol.

Molecular Properties

Compound Nametrans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
PubChem CID174020125
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Nametrans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol
SMILESNc1ccc2ccc(CC[C@@H]3CCC(n4ccc5c(N)ncnc54)[C@H]3O)c(F)c2n1
InChIInChI=1S/C22H23FN6O/c23-18-12(1-3-13-6-8-17(24)28-19(13)18)2-4-14-5-7-16(20(14)30)29-10-9-15-21(25)26-11-27-22(15)29/h1,3,6,8-11,14,16,20,30H,2,4-5,7H2,(H2,24,28)(H2,25,26,27)/t14-,16?,20+/m1/s1
InChIKeyKFTGDXUTFRKPJC-WWUFKLEJSA-N
XLogP3.23
TPSA115.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(2-quinoxalin-6-ylethyl)cyclopentane-1,2-diol
CID 166635108
8-[4-[(3aS,4R,6S,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-6-yl]butyl]quinolin-2-amine
CID 166868302
(1S,2R,3S,4R,5S)-1-[2-(2-amino-3-chloro-8-fluoroquinolin-7-yl)ethyl]-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)bicyclo[3.2.0]hept-6-yne-2,3-diol
CID 138748178
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(dimethylamino)methyl]cyclopentane-1,2-diol
CID 129189796
(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
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol;hydrochloride
CID 162314311
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(4-pyridin-2-ylbutyl)cyclopentane-1,2-diol
CID 139449593
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(2S)-2-cyclopropyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 155362816
(1S,2R,3S,5R)-3-[2-(2-aminoquinolin-7-yl)ethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 146602935
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1-methylpyrrolo[3,2-b]pyridin-2-yl)ethyl]cyclopentane-1,2-diol
CID 134417140
(2R,3S,4R,5S)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1-[2-(2-aminoquinolin-7-yl)ethyl]bicyclo[3.1.0]hexane-2,3-diol
CID 155185134
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[4-(8-aminoquinolin-3-yl)butyl]cyclopentane-1,2-diol
CID 134416886

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol?
The IUPAC name of trans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol (CID 174020125) is trans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol.
What is the SMILES notation for trans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol?
The canonical SMILES for trans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol is Nc1ccc2ccc(CC[C@@H]3CCC(n4ccc5c(N)ncnc54)[C@H]3O)c(F)c2n1.
What is the InChIKey of trans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol?
The InChIKey is KFTGDXUTFRKPJC-WWUFKLEJSA-N. The full InChI is InChI=1S/C22H23FN6O/c23-18-12(1-3-13-6-8-17(24)28-19(13)18)2-4-14-5-7-16(20(14)30)29-10-9-15-21(25)26-11-27-22(15)29/h1,3,6,8-11,14,16,20,30H,2,4-5,7H2,(H2,24,28)(H2,25,26,27)/t14-,16?,20+/m1/s1.
What are the key properties of trans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol?
trans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol has a molecular weight of 406.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-2-[2-(2-amino-8-fluoroquinolin-7-yl)ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentan-1-ol is sourced from PubChem (CID 174020125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).