(2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol

C21H20BrN5O3 — CID 126638584

IUPAC(2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
SMILESCOc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](CNc2ccc3cc(Br)cnc3c2)O1
InChIInChI=1S/C21H20BrN5O3/c1-29-21-15-4-5-27(20(15)25-11-26-21)19-8-17(28)18(30-19)10-23-14-3-2-12-6-13(22)9-24-16(12)7-14/h2-7,9,11,17-19,23,28H,8,10H2,1H3/t17-,18+,19+/m0/s1
InChIKeyJJHHKHVEVYYFQJ-IPMKNSEASA-N
MW470.33 g/mol
LogP3.51
Rot. Bonds5

About (2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol

(2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol (PubChem CID 126638584) has the molecular formula C21H20BrN5O3 and a molecular weight of 470.33 g/mol. Its IUPAC name is (2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
PubChem CID126638584
Molecular FormulaC21H20BrN5O3
Molecular Weight470.33 g/mol
Exact Mass469.07
IUPAC Name(2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
SMILESCOc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](CNc2ccc3cc(Br)cnc3c2)O1
InChIInChI=1S/C21H20BrN5O3/c1-29-21-15-4-5-27(20(15)25-11-26-21)19-8-17(28)18(30-19)10-23-14-3-2-12-6-13(22)9-24-16(12)7-14/h2-7,9,11,17-19,23,28H,8,10H2,1H3/t17-,18+,19+/m0/s1
InChIKeyJJHHKHVEVYYFQJ-IPMKNSEASA-N
XLogP3.51
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol with MolForge

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Related Compounds

3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine
CID 145263601
N-[[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-3-bromoquinolin-7-amine
CID 126637966
(2R,3S,5S)-5-(hydroxymethyl)-2-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
CID 162472566
(2R,3S,5R)-2-(hydroxymethyl)-5-(4-methoxypyrazolo[5,4-d]pyrimidin-1-yl)oxolan-3-ol
CID 14410743
(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
[(1R,2R,4R,5S)-4-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 87571733
7-cyclohexyl-4-methoxypyrrolo[2,3-d]pyrimidine
CID 154947058
2-(hydroxymethyl)-5-(6-methoxypurin-9-yl)oxolan-3-ol
CID 14803552
N'-[7-[(5S)-5-[(3-bromoquinolin-7-yl)oxymethyl]oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide
CID 174096386
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3-bromo-6-chloroquinolin-7-yl)oxymethyl]oxolane-3,4-diol
CID 126637502
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol
CID 11164166

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol (CID 126638584) is (2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol is COc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](CNc2ccc3cc(Br)cnc3c2)O1.
What is the InChIKey of (2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
The InChIKey is JJHHKHVEVYYFQJ-IPMKNSEASA-N. The full InChI is InChI=1S/C21H20BrN5O3/c1-29-21-15-4-5-27(20(15)25-11-26-21)19-8-17(28)18(30-19)10-23-14-3-2-12-6-13(22)9-24-16(12)7-14/h2-7,9,11,17-19,23,28H,8,10H2,1H3/t17-,18+,19+/m0/s1.
What are the key properties of (2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol?
(2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol has a molecular weight of 470.33 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol is sourced from PubChem (CID 126638584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).