(1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

C24H27N5O3 — CID 167377092

IUPAC(1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESCc1cc2ccc(OC[C@@H]3C[C@@H](n4ccc5c(C)ncnc54)[C@H](O)[C@]3(C)O)cc2nc1N
InChIInChI=1S/C24H27N5O3/c1-13-8-15-4-5-17(10-19(15)28-22(13)25)32-11-16-9-20(21(30)24(16,3)31)29-7-6-18-14(2)26-12-27-23(18)29/h4-8,10,12,16,20-21,30-31H,9,11H2,1-3H3,(H2,25,28)/t16-,20+,21-,24+/m0/s1
InChIKeyXXNKAKLMXFOYKQ-OEZJKNOUSA-N
MW433.51 g/mol
LogP2.93
Rot. Bonds4

About (1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol

(1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (PubChem CID 167377092) has the molecular formula C24H27N5O3 and a molecular weight of 433.51 g/mol. Its IUPAC name is (1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
PubChem CID167377092
Molecular FormulaC24H27N5O3
Molecular Weight433.51 g/mol
Exact Mass433.21
IUPAC Name(1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol
SMILESCc1cc2ccc(OC[C@@H]3C[C@@H](n4ccc5c(C)ncnc54)[C@H](O)[C@]3(C)O)cc2nc1N
InChIInChI=1S/C24H27N5O3/c1-13-8-15-4-5-17(10-19(15)28-22(13)25)32-11-16-9-20(21(30)24(16,3)31)29-7-6-18-14(2)26-12-27-23(18)29/h4-8,10,12,16,20-21,30-31H,9,11H2,1-3H3,(H2,25,28)/t16-,20+,21-,24+/m0/s1
InChIKeyXXNKAKLMXFOYKQ-OEZJKNOUSA-N
XLogP2.93
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol with MolForge

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Related Compounds

3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-1,5-dimethylcyclopentane-1,2-diol
CID 175806544
(1S,2R,3aR,4S,6aR)-4-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3,3a,4,5,6-hexahydro-1H-pentalene-1,6a-diol
CID 156705268
(1S,2R,5R)-3-[(2-amino-3-bromoquinolin-7-yl)oxymethyl]-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(fluoromethyl)cyclopentane-1,2-diol
CID 166027648
7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(quinolin-7-yloxymethyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 126637992
(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
7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol
CID 178089083
(2R,3R,4R,5S)-5-[(2-amino-3-fluoroquinolin-7-yl)oxymethyl]-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-3-ol
CID 155185658
7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
CID 166776556
7-[[(3aR,4R,6R,6aS)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-6-yl]methoxy]-3-bromoquinolin-2-amine
CID 146348256
7-[[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-3-methoxyquinoline
CID 163890523
(2R,3S,4R,5R)-2-[(2-aminoquinolin-7-yl)oxymethyl]-5-[4-(dimethylamino)pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 140901665
(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-fluoroquinolin-7-yl)methyl]-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
CID 146346261

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol (CID 167377092) is (1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is Cc1cc2ccc(OC[C@@H]3C[C@@H](n4ccc5c(C)ncnc54)[C@H](O)[C@]3(C)O)cc2nc1N.
What is the InChIKey of (1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
The InChIKey is XXNKAKLMXFOYKQ-OEZJKNOUSA-N. The full InChI is InChI=1S/C24H27N5O3/c1-13-8-15-4-5-17(10-19(15)28-22(13)25)32-11-16-9-20(21(30)24(16,3)31)29-7-6-18-14(2)26-12-27-23(18)29/h4-8,10,12,16,20-21,30-31H,9,11H2,1-3H3,(H2,25,28)/t16-,20+,21-,24+/m0/s1.
What are the key properties of (1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol?
(1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol has a molecular weight of 433.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-5-[(2-amino-3-methylquinolin-7-yl)oxymethyl]-1-methyl-3-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)cyclopentane-1,2-diol is sourced from PubChem (CID 167377092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).