(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

C23H26N6O2 — CID 146602935

IUPAC(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
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H26N6O2/c1-25-22-16-8-9-29(23(16)27-12-26-22)18-11-15(20(30)21(18)31)5-3-13-2-4-14-6-7-19(24)28-17(14)10-13/h2,4,6-10,12,15,18,20-21,30-31H,3,5,11H2,1H3,(H2,24,28)(H,25,26,27)/t15-,18+,20+,21-/m0/s1
InChIKeyZCFDEHPBAPBNRN-SKRQURTPSA-N
MW418.50 g/mol
LogP2.52
Rot. Bonds5

About (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

(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 (PubChem CID 146602935) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID146602935
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name(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
SMILESCNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C23H26N6O2/c1-25-22-16-8-9-29(23(16)27-12-26-22)18-11-15(20(30)21(18)31)5-3-13-2-4-14-6-7-19(24)28-17(14)10-13/h2,4,6-10,12,15,18,20-21,30-31H,3,5,11H2,1H3,(H2,24,28)(H,25,26,27)/t15-,18+,20+,21-/m0/s1
InChIKeyZCFDEHPBAPBNRN-SKRQURTPSA-N
XLogP2.52
TPSA122.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(1S,2R,3S,5R)-3-[2-[2-(cyclopropylamino)quinolin-7-yl]ethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 126638109
(1R,2S,3R,5S)-3-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-[2-[2-(2,2,2-trifluoroethylamino)quinolin-7-yl]ethyl]cyclopentane-1,2-diol
CID 126637294
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 154029241
(1S,2R,3S,5R)-3-[2-[2-(2-cyclopropylethyl)quinolin-7-yl]ethyl]-5-[4-(methoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 161316940
(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-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
N-[7-[2-[(1S,2R,3S,4R)-2,3-dihydroxy-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)cyclopentyl]ethyl]quinolin-2-yl]acetamide
CID 149312482
(1S,2R,3S,5R)-3-[2-(2-amino-3-chloroquinolin-7-yl)ethyl]-5-[4-(methoxymethyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 159554250
(1S,2R,3S,5R)-3-[2-[2-(cyclopropylmethylamino)quinolin-7-yl]ethyl]-5-(4-ethylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
CID 152941769
7-[2-[(3aS,4R,6S,6aR)-2,2-dimethyl-4-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]ethyl]-3-fluoroquinolin-2-amine
CID 126637246
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3ccc(N)nc3c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is ZCFDEHPBAPBNRN-SKRQURTPSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-25-22-16-8-9-29(23(16)27-12-26-22)18-11-15(20(30)21(18)31)5-3-13-2-4-14-6-7-19(24)28-17(14)10-13/h2,4,6-10,12,15,18,20-21,30-31H,3,5,11H2,1H3,(H2,24,28)(H,25,26,27)/t15-,18+,20+,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.50 g/mol, XLogP of 2.52, 5 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-(2-aminoquinolin-7-yl)ethyl]-5-[4-(methylamino)pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentane-1,2-diol is sourced from PubChem (CID 146602935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).