2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol

C21H20N6O — CID 56709347

IUPAC2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol
SMILESOc1ccccc1CN1CCc2[nH]cnc2C1c1cccn1-c1ncccn1
InChIInChI=1S/C21H20N6O/c28-18-7-2-1-5-15(18)13-26-12-8-16-19(25-14-24-16)20(26)17-6-3-11-27(17)21-22-9-4-10-23-21/h1-7,9-11,14,20,28H,8,12-13H2,(H,24,25)
InChIKeyZZELARHTJOGBPD-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.84
Rot. Bonds4

About 2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol

2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol (PubChem CID 56709347) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol.

Molecular Properties

Compound Name2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol
PubChem CID56709347
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol
SMILESOc1ccccc1CN1CCc2[nH]cnc2C1c1cccn1-c1ncccn1
InChIInChI=1S/C21H20N6O/c28-18-7-2-1-5-15(18)13-26-12-8-16-19(25-14-24-16)20(26)17-6-3-11-27(17)21-22-9-4-10-23-21/h1-7,9-11,14,20,28H,8,12-13H2,(H,24,25)
InChIKeyZZELARHTJOGBPD-UHFFFAOYSA-N
XLogP2.84
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

Pki-166
CID 6918403
Meridianin A
CID 10421236
RP107
CID 448912
3-[7-(1h-Benzimidazol-5-Yl)-2-(Morpholin-4-Yl)-6,7-Dihydro-5h-Pyrrolo[2,3-D]pyrimidin-4-Yl]phenol
CID 24888922
3-(2-Hydroxyphenyl)-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carbonitrile
CID 44546231
4-{5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol
CID 135433406
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 28
CID 135434952
2-(((1-(2-(piperidin-1-yl)ethyl)-1H-benzo[d]imidazol-2-yl)amino)methyl)phenol
CID 1090110
3-{5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol
CID 6538769
2-(1H-imidazol-4-yl)phenol
CID 10307884
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 11
CID 135434951
6-phenyl[5H]pyrrolo[2,3-b]pyrazine (aloisine) 33
CID 135434953

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol?
The IUPAC name of 2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol (CID 56709347) is 2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol.
What is the SMILES notation for 2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol?
The canonical SMILES for 2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol is Oc1ccccc1CN1CCc2[nH]cnc2C1c1cccn1-c1ncccn1.
What is the InChIKey of 2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol?
The InChIKey is ZZELARHTJOGBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c28-18-7-2-1-5-15(18)13-26-12-8-16-19(25-14-24-16)20(26)17-6-3-11-27(17)21-22-9-4-10-23-21/h1-7,9-11,14,20,28H,8,12-13H2,(H,24,25).
What are the key properties of 2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol?
2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol has a molecular weight of 372.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]methyl]phenol is sourced from PubChem (CID 56709347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).