4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine

C24H22N7O+ — CID 170573436

IUPAC4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2cccc(-c3cc(C4=CC[N+](C)=C4)on3)n2)n1)c1ccncc1
InChIInChI=1S/C24H22N7O/c1-16(17-6-10-25-11-7-17)27-24-26-12-8-21(29-24)19-4-3-5-20(28-19)22-14-23(32-30-22)18-9-13-31(2)15-18/h3-12,14-16H,13H2,1-2H3,(H,26,27,29)/q+1
InChIKeyKEYXJBWVPATUEX-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.87
Rot. Bonds6

About 4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine

4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine (PubChem CID 170573436) has the molecular formula C24H22N7O+ and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine
PubChem CID170573436
Molecular FormulaC24H22N7O+
Molecular Weight424.49 g/mol
Exact Mass424.19
IUPAC Name4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine
SMILESCC(Nc1nccc(-c2cccc(-c3cc(C4=CC[N+](C)=C4)on3)n2)n1)c1ccncc1
InChIInChI=1S/C24H22N7O/c1-16(17-6-10-25-11-7-17)27-24-26-12-8-21(29-24)19-4-3-5-20(28-19)22-14-23(32-30-22)18-9-13-31(2)15-18/h3-12,14-16H,13H2,1-2H3,(H,26,27,29)/q+1
InChIKeyKEYXJBWVPATUEX-UHFFFAOYSA-N
XLogP3.87
TPSA92.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine with MolForge

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Related Compounds

1-methyl-4-[3-[6-[2-(1-pyridin-4-ylethylamino)pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-2H-pyrrol-5-one
CID 170384128
(3S)-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170379580
(3S)-1-methyl-3-[3-[6-[2-[[(1R)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170379578
3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-pyridin-4-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326952
3-hydroxy-1-methyl-3-[3-[6-[2-[[(1R)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326874
3-hydroxy-1-methyl-3-[3-[6-[2-[[(1S)-1-(1H-pyrazol-4-yl)ethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326976
(3R)-3-hydroxy-1-methyl-3-[3-[6-[2-[1-(1-methylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326194
3-hydroxy-1-methyl-3-[3-[6-[2-[1-(1-methylpyrazol-4-yl)ethylamino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]pyrrolidin-2-one
CID 170326367
2-N-(1-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 116795499
(3S)-3-[3-[6-[2-[[(1S)-1-imidazo[1,2-a]pyridin-7-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
CID 170379695
(3S)-3-[3-[6-[2-[[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]amino]pyrimidin-4-yl]-2-pyridinyl]-1,2-oxazol-5-yl]-1-methylpyrrolidin-2-one
CID 170379577
4-[6-[5-[(3R)-1-methylpyrrolidin-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]-N-[1-(1H-pyrazol-5-yl)ethyl]pyrimidin-2-amine
CID 170573556

Frequently Asked Questions

What is the IUPAC name of 4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine?
The IUPAC name of 4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine (CID 170573436) is 4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine is CC(Nc1nccc(-c2cccc(-c3cc(C4=CC[N+](C)=C4)on3)n2)n1)c1ccncc1.
What is the InChIKey of 4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine?
The InChIKey is KEYXJBWVPATUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N7O/c1-16(17-6-10-25-11-7-17)27-24-26-12-8-21(29-24)19-4-3-5-20(28-19)22-14-23(32-30-22)18-9-13-31(2)15-18/h3-12,14-16H,13H2,1-2H3,(H,26,27,29)/q+1.
What are the key properties of 4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine?
4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine has a molecular weight of 424.49 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[5-(1-methyl-2H-pyrrol-1-ium-4-yl)-1,2-oxazol-3-yl]-2-pyridinyl]-N-(1-pyridin-4-ylethyl)pyrimidin-2-amine is sourced from PubChem (CID 170573436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).