(3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol

C24H26N6O2 — CID 155159361

IUPAC(3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@@]2(CN[C@H](c3ccc4ccc(N)nc4c3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H26N6O2/c1-13-16-6-7-30(23(16)28-12-27-13)19-10-24(22(32)21(19)31)9-18(26-11-24)15-3-2-14-4-5-20(25)29-17(14)8-15/h2-8,12,18-19,21-22,26,31-32H,9-11H2,1H3,(H2,25,29)/t18-,19+,21-,22-,24-/m0/s1
InChIKeyGDFBSJPVVKVWQY-SXNOXQEJSA-N
MW430.51 g/mol
LogP2.26
Rot. Bonds2

About (3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol

(3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol (PubChem CID 155159361) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is (3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol.

Molecular Properties

Compound Name(3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol
PubChem CID155159361
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name(3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol
SMILESCc1ncnc2c1ccn2[C@@H]1C[C@@]2(CN[C@H](c3ccc4ccc(N)nc4c3)C2)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H26N6O2/c1-13-16-6-7-30(23(16)28-12-27-13)19-10-24(22(32)21(19)31)9-18(26-11-24)15-3-2-14-4-5-20(25)29-17(14)8-15/h2-8,12,18-19,21-22,26,31-32H,9-11H2,1H3,(H2,25,29)/t18-,19+,21-,22-,24-/m0/s1
InChIKeyGDFBSJPVVKVWQY-SXNOXQEJSA-N
XLogP2.26
TPSA122.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol with MolForge

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Related Compounds

(2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol
CID 165060929
(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-azaspiro[4.5]decane-3,4-diol
CID 155159366
7-[(3R,5S,7R,8S,9R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8,9-dihydroxy-2-azaspiro[4.4]nonan-3-yl]-3-bromo-1H-quinolin-2-one
CID 155158933
3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol
CID 165055851
bis(3-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol);3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxaspiro[4.4]nonane-8,9-diol;3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-b]pyridin-1-yl-2-oxaspiro[4.4]nonane-8,9-diol
CID 165098125
(2R,3S,4R,5S,7R)-7-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]non-8-ene-3,4-diol
CID 164960356
(3R,5S,7R,8S,9R)-3-(2-amino-3-bromo-1,2-dihydroquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;(5S,7R,8S,9R)-2-(2-amino-3-bromoquinolin-7-yl)-8,9-dihydroxy-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonan-3-one;(5R,7R,8S,9R)-2-(2-amino-3-bromoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;3-bromo-7-[(3S,5S,7R,8S,9R)-8,9-dihydroxy-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonan-3-yl]-1H-quinolin-2-one
CID 164962490
3-(2-aminoquinolin-7-yl)-7-pyrrolo[2,3-d]pyrimidin-7-yl-2-oxaspiro[4.4]nonane-8,9-diol
CID 155159171
3-(2-amino-3-bromoquinolin-7-yl)-2-methyl-7-pyrrolo[2,3-b]pyridin-1-yl-2-azaspiro[4.4]nonane-8,9-diol;3-(2-amino-3-bromoquinolin-7-yl)-7-[4-(propylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-azaspiro[4.4]nonane-8,9-diol
CID 165004110
3-[(3-bromo-2-chloroquinolin-7-yl)methyl]-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol;bis(8-[(3-bromo-2-chloroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-1-oxa-7-azaspiro[4.4]nonane-3,4-diol)
CID 165001211
(2R,3S,4R,5S,8R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-8-phenyl-7-azaspiro[4.5]decane-3,4-diol
CID 155159365
(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)spiro[4.4]nonane-3,4-diol
CID 155158366

Frequently Asked Questions

What is the IUPAC name of (3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol?
The IUPAC name of (3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol (CID 155159361) is (3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol.
What is the SMILES notation for (3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol?
The canonical SMILES for (3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol is Cc1ncnc2c1ccn2[C@@H]1C[C@@]2(CN[C@H](c3ccc4ccc(N)nc4c3)C2)[C@@H](O)[C@H]1O.
What is the InChIKey of (3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol?
The InChIKey is GDFBSJPVVKVWQY-SXNOXQEJSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-13-16-6-7-30(23(16)28-12-27-13)19-10-24(22(32)21(19)31)9-18(26-11-24)15-3-2-14-4-5-20(25)29-17(14)8-15/h2-8,12,18-19,21-22,26,31-32H,9-11H2,1H3,(H2,25,29)/t18-,19+,21-,22-,24-/m0/s1.
What are the key properties of (3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol?
(3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol has a molecular weight of 430.51 g/mol, XLogP of 2.26, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,7R,8S,9R)-3-(2-aminoquinolin-7-yl)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-azaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 155159361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).