1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile

C21H22F2N6O — CID 123189078

IUPAC1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile
SMILES[H]/N=C(\c1cc(N2CCC(F)(C#N)CC2)ncn1)c1cc(OC2(C)CC2)c(F)cc1N
InChIInChI=1S/C21H22F2N6O/c1-20(2-3-20)30-17-8-13(15(25)9-14(17)22)19(26)16-10-18(28-12-27-16)29-6-4-21(23,11-24)5-7-29/h8-10,12,26H,2-7,25H2,1H3/b26-19-
InChIKeyYBGACZIMJZTHKB-XHPQRKPJSA-N
MW412.44 g/mol
LogP3.38
Rot. Bonds5

About 1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile

1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile (PubChem CID 123189078) has the molecular formula C21H22F2N6O and a molecular weight of 412.44 g/mol. Its IUPAC name is 1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile
PubChem CID123189078
Molecular FormulaC21H22F2N6O
Molecular Weight412.44 g/mol
Exact Mass412.18
IUPAC Name1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile
SMILES[H]/N=C(\c1cc(N2CCC(F)(C#N)CC2)ncn1)c1cc(OC2(C)CC2)c(F)cc1N
InChIInChI=1S/C21H22F2N6O/c1-20(2-3-20)30-17-8-13(15(25)9-14(17)22)19(26)16-10-18(28-12-27-16)29-6-4-21(23,11-24)5-7-29/h8-10,12,26H,2-7,25H2,1H3/b26-19-
InChIKeyYBGACZIMJZTHKB-XHPQRKPJSA-N
XLogP3.38
TPSA111.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile?
The IUPAC name of 1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile (CID 123189078) is 1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile?
The canonical SMILES for 1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile is [H]/N=C(\c1cc(N2CCC(F)(C#N)CC2)ncn1)c1cc(OC2(C)CC2)c(F)cc1N.
What is the InChIKey of 1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile?
The InChIKey is YBGACZIMJZTHKB-XHPQRKPJSA-N. The full InChI is InChI=1S/C21H22F2N6O/c1-20(2-3-20)30-17-8-13(15(25)9-14(17)22)19(26)16-10-18(28-12-27-16)29-6-4-21(23,11-24)5-7-29/h8-10,12,26H,2-7,25H2,1H3/b26-19-.
What are the key properties of 1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile?
1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile has a molecular weight of 412.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile is sourced from PubChem (CID 123189078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).