(1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

C23H26N6O2 — CID 155342079

IUPAC(1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESNC1=Nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2[C@@H]2C[C@H]12
InChIInChI=1S/C23H26N6O2/c24-21-14-5-6-29(23(14)27-10-26-21)18-8-12(19(30)20(18)31)3-1-11-2-4-13-15-9-16(15)22(25)28-17(13)7-11/h2,4-7,10,12,15-16,18-20,30-31H,1,3,8-9H2,(H2,25,28)(H2,24,26,27)/t12-,15-,16-,18+,19+,20-/m0/s1
InChIKeyIZIZOFCQEFVNCE-RLOQYMMHSA-N
MW418.50 g/mol
LogP2.03
Rot. Bonds4

About (1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

(1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (PubChem CID 155342079) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
PubChem CID155342079
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name(1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESNC1=Nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2[C@@H]2C[C@H]12
InChIInChI=1S/C23H26N6O2/c24-21-14-5-6-29(23(14)27-10-26-21)18-8-12(19(30)20(18)31)3-1-11-2-4-13-15-9-16(15)22(25)28-17(13)7-11/h2,4-7,10,12,15-16,18-20,30-31H,1,3,8-9H2,(H2,25,28)(H2,24,26,27)/t12-,15-,16-,18+,19+,20-/m0/s1
InChIKeyIZIZOFCQEFVNCE-RLOQYMMHSA-N
XLogP2.03
TPSA135.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]cyclopentane-1,2-diol
CID 139449453
6-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 156783291
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-[(3S)-3-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 138682276
(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-[2-[(2R)-2-methyl-3,4-dihydro-2H-[1,4]oxazino[3,2-b]quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 138712553
(1R,2S,3R,5S)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(1,3,4,5-tetrahydrooxepino[3,4-b]quinolin-9-yl)ethyl]cyclopentane-1,2-diol
CID 165024060
(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
(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
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(dimethylamino)methyl]cyclopentane-1,2-diol
CID 129189796
7-[2-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]ethyl]-2-phenyl-1H-pyrazolo[3,4-b]quinolin-3-one
CID 155362304

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (CID 155342079) is (1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is NC1=Nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2[C@@H]2C[C@H]12.
What is the InChIKey of (1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The InChIKey is IZIZOFCQEFVNCE-RLOQYMMHSA-N. The full InChI is InChI=1S/C23H26N6O2/c24-21-14-5-6-29(23(14)27-10-26-21)18-8-12(19(30)20(18)31)3-1-11-2-4-13-15-9-16(15)22(25)28-17(13)7-11/h2,4-7,10,12,15-16,18-20,30-31H,1,3,8-9H2,(H2,25,28)(H2,24,26,27)/t12-,15-,16-,18+,19+,20-/m0/s1.
What are the key properties of (1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
(1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol has a molecular weight of 418.50 g/mol, XLogP of 2.03, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,5R)-3-[2-[(1aS,7bR)-2-amino-1a,7b-dihydro-1H-cyclopropa[c]quinolin-5-yl]ethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 155342079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).