3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol

C20H18N4O2 — CID 10291289

IUPAC3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol
SMILESCOc1ccc(C2=Nc3cncnc3C2)cc1NCc1cccc(O)c1
InChIInChI=1S/C20H18N4O2/c1-26-20-6-5-14(16-9-17-19(24-16)11-21-12-23-17)8-18(20)22-10-13-3-2-4-15(25)7-13/h2-8,11-12,22,25H,9-10H2,1H3
InChIKeyODQPWQWNYASCCB-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.48
Rot. Bonds5

About 3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol

3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol (PubChem CID 10291289) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol.

Molecular Properties

Compound Name3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol
PubChem CID10291289
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol
SMILESCOc1ccc(C2=Nc3cncnc3C2)cc1NCc1cccc(O)c1
InChIInChI=1S/C20H18N4O2/c1-26-20-6-5-14(16-9-17-19(24-16)11-21-12-23-17)8-18(20)22-10-13-3-2-4-15(25)7-13/h2-8,11-12,22,25H,9-10H2,1H3
InChIKeyODQPWQWNYASCCB-UHFFFAOYSA-N
XLogP3.48
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol?
The IUPAC name of 3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol (CID 10291289) is 3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol.
What is the SMILES notation for 3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol?
The canonical SMILES for 3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol is COc1ccc(C2=Nc3cncnc3C2)cc1NCc1cccc(O)c1.
What is the InChIKey of 3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol?
The InChIKey is ODQPWQWNYASCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-26-20-6-5-14(16-9-17-19(24-16)11-21-12-23-17)8-18(20)22-10-13-3-2-4-15(25)7-13/h2-8,11-12,22,25H,9-10H2,1H3.
What are the key properties of 3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol?
3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol has a molecular weight of 346.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methoxy-5-(7H-pyrrolo[3,2-d]pyrimidin-6-yl)anilino]methyl]phenol is sourced from PubChem (CID 10291289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).