(4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

C20H22N8 — CID 95196712

IUPAC(4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESCCn1ccnc1CN1CCc2[nH]cnc2[C@@H]1c1cccn1-c1ncccn1
InChIInChI=1S/C20H22N8/c1-2-26-12-9-21-17(26)13-27-11-6-15-18(25-14-24-15)19(27)16-5-3-10-28(16)20-22-7-4-8-23-20/h3-5,7-10,12,14,19H,2,6,11,13H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyYCUHVTJVPXPUIQ-IBGZPJMESA-N
MW374.45 g/mol
LogP2.35
Rot. Bonds5

About (4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine

(4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (PubChem CID 95196712) has the molecular formula C20H22N8 and a molecular weight of 374.45 g/mol. Its IUPAC name is (4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.

Molecular Properties

Compound Name(4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
PubChem CID95196712
Molecular FormulaC20H22N8
Molecular Weight374.45 g/mol
Exact Mass374.20
IUPAC Name(4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine
SMILESCCn1ccnc1CN1CCc2[nH]cnc2[C@@H]1c1cccn1-c1ncccn1
InChIInChI=1S/C20H22N8/c1-2-26-12-9-21-17(26)13-27-11-6-15-18(25-14-24-15)19(27)16-5-3-10-28(16)20-22-7-4-8-23-20/h3-5,7-10,12,14,19H,2,6,11,13H2,1H3,(H,24,25)/t19-/m0/s1
InChIKeyYCUHVTJVPXPUIQ-IBGZPJMESA-N
XLogP2.35
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The IUPAC name of (4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine (CID 95196712) is (4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine.
What is the SMILES notation for (4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The canonical SMILES for (4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is CCn1ccnc1CN1CCc2[nH]cnc2[C@@H]1c1cccn1-c1ncccn1.
What is the InChIKey of (4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
The InChIKey is YCUHVTJVPXPUIQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H22N8/c1-2-26-12-9-21-17(26)13-27-11-6-15-18(25-14-24-15)19(27)16-5-3-10-28(16)20-22-7-4-8-23-20/h3-5,7-10,12,14,19H,2,6,11,13H2,1H3,(H,24,25)/t19-/m0/s1.
What are the key properties of (4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine?
(4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine has a molecular weight of 374.45 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[(1-ethylimidazol-2-yl)methyl]-4-(1-pyrimidin-2-ylpyrrol-2-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine is sourced from PubChem (CID 95196712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).