[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol

C24H22N6O2 — CID 166039008

IUPAC[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol
SMILESCNc1ccc2ccc(OCc3cc(CO)cc(-c4c[nH]c5c(N)ncnc45)c3)cc2n1
InChIInChI=1S/C24H22N6O2/c1-26-21-5-3-16-2-4-18(9-20(16)30-21)32-12-15-6-14(11-31)7-17(8-15)19-10-27-23-22(19)28-13-29-24(23)25/h2-10,13,27,31H,11-12H2,1H3,(H,26,30)(H2,25,28,29)
InChIKeyYHYBCSMFDJLAJA-UHFFFAOYSA-N
MW426.48 g/mol
LogP3.87
Rot. Bonds6

About [3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol

[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol (PubChem CID 166039008) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is [3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol.

Molecular Properties

Compound Name[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol
PubChem CID166039008
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol
SMILESCNc1ccc2ccc(OCc3cc(CO)cc(-c4c[nH]c5c(N)ncnc45)c3)cc2n1
InChIInChI=1S/C24H22N6O2/c1-26-21-5-3-16-2-4-18(9-20(16)30-21)32-12-15-6-14(11-31)7-17(8-15)19-10-27-23-22(19)28-13-29-24(23)25/h2-10,13,27,31H,11-12H2,1H3,(H,26,30)(H2,25,28,29)
InChIKeyYHYBCSMFDJLAJA-UHFFFAOYSA-N
XLogP3.87
TPSA121.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol?
The IUPAC name of [3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol (CID 166039008) is [3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol.
What is the SMILES notation for [3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol?
The canonical SMILES for [3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol is CNc1ccc2ccc(OCc3cc(CO)cc(-c4c[nH]c5c(N)ncnc45)c3)cc2n1.
What is the InChIKey of [3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol?
The InChIKey is YHYBCSMFDJLAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-26-21-5-3-16-2-4-18(9-20(16)30-21)32-12-15-6-14(11-31)7-17(8-15)19-10-27-23-22(19)28-13-29-24(23)25/h2-10,13,27,31H,11-12H2,1H3,(H,26,30)(H2,25,28,29).
What are the key properties of [3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol?
[3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol has a molecular weight of 426.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-[[2-(methylamino)quinolin-7-yl]oxymethyl]phenyl]methanol is sourced from PubChem (CID 166039008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).