1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile

C21H22F2N8 — CID 123572418

IUPAC1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile
SMILES[H]/N=C\C(/C=N/C)c1cc(/C(=N/[H])c2cc(N3CCC(F)(C#N)CC3)ncn2)c(N)cc1F
InChIInChI=1S/C21H22F2N8/c1-28-10-13(9-24)14-6-15(17(26)7-16(14)22)20(27)18-8-19(30-12-29-18)31-4-2-21(23,11-25)3-5-31/h6-10,12-13,24,27H,2-5,26H2,1H3/b24-9-,27-20-,28-10+
InChIKeyQUIHTDSHARDDJH-FTPZZVPOSA-N
MW424.46 g/mol
LogP2.88
Rot. Bonds6

About 1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile

1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile (PubChem CID 123572418) has the molecular formula C21H22F2N8 and a molecular weight of 424.46 g/mol. Its IUPAC name is 1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile
PubChem CID123572418
Molecular FormulaC21H22F2N8
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Name1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile
SMILES[H]/N=C\C(/C=N/C)c1cc(/C(=N/[H])c2cc(N3CCC(F)(C#N)CC3)ncn2)c(N)cc1F
InChIInChI=1S/C21H22F2N8/c1-28-10-13(9-24)14-6-15(17(26)7-16(14)22)20(27)18-8-19(30-12-29-18)31-4-2-21(23,11-25)3-5-31/h6-10,12-13,24,27H,2-5,26H2,1H3/b24-9-,27-20-,28-10+
InChIKeyQUIHTDSHARDDJH-FTPZZVPOSA-N
XLogP2.88
TPSA138.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
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2-[(4-Cyanophenyl)amino]-4-[(2,4,6-trimethylphenyl)amino]pyrimidine-5-carbonitrile
CID 486388
4-({2-[(4-Cyanophenyl)amino]-5-methylpyrimidin-4-yl}amino)-3,5-dimethylbenzenecarbonitrile
CID 486392
4-[[4-(2,6-Dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 488766
4-[[2-(4-Cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
CID 488777
4-[[4-[4-[(Z)-2-cyanoprop-1-enyl]-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile
CID 5270789

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile?
The IUPAC name of 1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile (CID 123572418) is 1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile?
The canonical SMILES for 1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile is [H]/N=C\C(/C=N/C)c1cc(/C(=N/[H])c2cc(N3CCC(F)(C#N)CC3)ncn2)c(N)cc1F.
What is the InChIKey of 1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile?
The InChIKey is QUIHTDSHARDDJH-FTPZZVPOSA-N. The full InChI is InChI=1S/C21H22F2N8/c1-28-10-13(9-24)14-6-15(17(26)7-16(14)22)20(27)18-8-19(30-12-29-18)31-4-2-21(23,11-25)3-5-31/h6-10,12-13,24,27H,2-5,26H2,1H3/b24-9-,27-20-,28-10+.
What are the key properties of 1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile?
1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile has a molecular weight of 424.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-amino-4-fluoro-5-(1-imino-3-methyliminopropan-2-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile is sourced from PubChem (CID 123572418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).