4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde

C19H20FN6O2+ — CID 59774766

IUPAC4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde
SMILESCc1ncc(-c2nc(Nc3cc[n+](C=O)cc3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C19H19FN6O2/c1-13-21-11-17(26(13)15-4-8-28-9-5-15)18-16(20)10-22-19(24-18)23-14-2-6-25(12-27)7-3-14/h2-3,6-7,10-12,15H,4-5,8-9H2,1H3/p+1
InChIKeyJBHQDLFTKAPEPE-UHFFFAOYSA-O
MW383.41 g/mol
LogP2.21
Rot. Bonds5

About 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde

4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde (PubChem CID 59774766) has the molecular formula C19H20FN6O2+ and a molecular weight of 383.41 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde.

Molecular Properties

Compound Name4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde
PubChem CID59774766
Molecular FormulaC19H20FN6O2+
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde
SMILESCc1ncc(-c2nc(Nc3cc[n+](C=O)cc3)ncc2F)n1C1CCOCC1
InChIInChI=1S/C19H19FN6O2/c1-13-21-11-17(26(13)15-4-8-28-9-5-15)18-16(20)10-22-19(24-18)23-14-2-6-25(12-27)7-3-14/h2-3,6-7,10-12,15H,4-5,8-9H2,1H3/p+1
InChIKeyJBHQDLFTKAPEPE-UHFFFAOYSA-O
XLogP2.21
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]pyrimidin-2-amine
CID 16665251
[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(3-fluoropyrrolidin-1-yl)methanone
CID 68973256
[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 68973664
N,N-diethyl-4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 68973871
1-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-3-pyridinyl]ethanone
CID 24803590
2-[[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methylamino]acetonitrile
CID 24803262
(2,6-dimethylpiperidin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone
CID 59774740
(2,3-difluoropyrrolidin-1-yl)-[5-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]-2-pyridinyl]methanone
CID 69031669
N-[6-[[(6-chloro-3-pyridinyl)methylamino]methyl]-3-pyridinyl]-5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine
CID 24803087
[4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]phenyl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone;hydrochloride
CID 68973877
5-fluoro-N-[6-[(4-methoxypiperidin-1-yl)methyl]-3-pyridinyl]-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-amine
CID 24803089
4-[[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]methyl]benzamide
CID 91611103

Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde?
The IUPAC name of 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde (CID 59774766) is 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde.
What is the SMILES notation for 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde?
The canonical SMILES for 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde is Cc1ncc(-c2nc(Nc3cc[n+](C=O)cc3)ncc2F)n1C1CCOCC1.
What is the InChIKey of 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde?
The InChIKey is JBHQDLFTKAPEPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19FN6O2/c1-13-21-11-17(26(13)15-4-8-28-9-5-15)18-16(20)10-22-19(24-18)23-14-2-6-25(12-27)7-3-14/h2-3,6-7,10-12,15H,4-5,8-9H2,1H3/p+1.
What are the key properties of 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde?
4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde has a molecular weight of 383.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-[2-methyl-3-(oxan-4-yl)imidazol-4-yl]pyrimidin-2-yl]amino]pyridin-1-ium-1-carbaldehyde is sourced from PubChem (CID 59774766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).