3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine

C22H22BrN5O2 — CID 145263601

IUPAC3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine
SMILESCOc1ncnc2c1ccn2C1CCC(CN(C)c2ccc3cc(Br)cnc3c2)O1
InChIInChI=1S/C22H22BrN5O2/c1-27(16-4-3-14-9-15(23)11-24-19(14)10-16)12-17-5-6-20(30-17)28-8-7-18-21(28)25-13-26-22(18)29-2/h3-4,7-11,13,17,20H,5-6,12H2,1-2H3
InChIKeyVIVNWONOQDFVOX-UHFFFAOYSA-N
MW468.36 g/mol
LogP4.56
Rot. Bonds5

About 3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine

3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine (PubChem CID 145263601) has the molecular formula C22H22BrN5O2 and a molecular weight of 468.36 g/mol. Its IUPAC name is 3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine.

Molecular Properties

Compound Name3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine
PubChem CID145263601
Molecular FormulaC22H22BrN5O2
Molecular Weight468.36 g/mol
Exact Mass467.10
IUPAC Name3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine
SMILESCOc1ncnc2c1ccn2C1CCC(CN(C)c2ccc3cc(Br)cnc3c2)O1
InChIInChI=1S/C22H22BrN5O2/c1-27(16-4-3-14-9-15(23)11-24-19(14)10-16)12-17-5-6-20(30-17)28-8-7-18-21(28)25-13-26-22(18)29-2/h3-4,7-11,13,17,20H,5-6,12H2,1-2H3
InChIKeyVIVNWONOQDFVOX-UHFFFAOYSA-N
XLogP4.56
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.36
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,5R)-2-[[(3-bromoquinolin-7-yl)amino]methyl]-5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
CID 126638584
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
7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol
CID 178089083
[5-[4-(4-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]oxolan-2-yl]methanol
CID 156832553
7-cyclohexyl-4-methoxypyrrolo[2,3-d]pyrimidine
CID 154947058
7-[(2R,5S)-5-(quinolin-3-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166776309
(2R,3S,5S)-5-(hydroxymethyl)-2-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-3-ol
CID 162472566
N'-[7-[(2R)-5-[(2-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]-N,N-dimethylmethanimidamide;ethane;propane-2,2-diol
CID 145263852
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
7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
CID 166776556
7-[(2R,5S)-5-(quinolin-6-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166776326
8-[[(2S,5R)-5-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]isoquinoline
CID 145263919

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine?
The IUPAC name of 3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine (CID 145263601) is 3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine.
What is the SMILES notation for 3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine?
The canonical SMILES for 3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine is COc1ncnc2c1ccn2C1CCC(CN(C)c2ccc3cc(Br)cnc3c2)O1.
What is the InChIKey of 3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine?
The InChIKey is VIVNWONOQDFVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN5O2/c1-27(16-4-3-14-9-15(23)11-24-19(14)10-16)12-17-5-6-20(30-17)28-8-7-18-21(28)25-13-26-22(18)29-2/h3-4,7-11,13,17,20H,5-6,12H2,1-2H3.
What are the key properties of 3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine?
3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine has a molecular weight of 468.36 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[5-(4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]-N-methylquinolin-7-amine is sourced from PubChem (CID 145263601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).