4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol

C24H26FN5O4 — CID 155003496

IUPAC4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol
SMILES[H]/N=C(\c1ccc(Oc2cccc(OC)c2F)cc1)c1c(N)ncnc1NC1CCC(O)C(O)C1
InChIInChI=1S/C24H26FN5O4/c1-33-18-3-2-4-19(21(18)25)34-15-8-5-13(6-9-15)22(26)20-23(27)28-12-29-24(20)30-14-7-10-16(31)17(32)11-14/h2-6,8-9,12,14,16-17,26,31-32H,7,10-11H2,1H3,(H3,27,28,29,30)/b26-22+
InChIKeyHHKWIKYKNOCBNG-XTCLZLMSSA-N
MW467.50 g/mol
LogP3.10
Rot. Bonds7

About 4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol

4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol (PubChem CID 155003496) has the molecular formula C24H26FN5O4 and a molecular weight of 467.50 g/mol. Its IUPAC name is 4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol.

Molecular Properties

Compound Name4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol
PubChem CID155003496
Molecular FormulaC24H26FN5O4
Molecular Weight467.50 g/mol
Exact Mass467.20
IUPAC Name4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol
SMILES[H]/N=C(\c1ccc(Oc2cccc(OC)c2F)cc1)c1c(N)ncnc1NC1CCC(O)C(O)C1
InChIInChI=1S/C24H26FN5O4/c1-33-18-3-2-4-19(21(18)25)34-15-8-5-13(6-9-15)22(26)20-23(27)28-12-29-24(20)30-14-7-10-16(31)17(32)11-14/h2-6,8-9,12,14,16-17,26,31-32H,7,10-11H2,1H3,(H3,27,28,29,30)/b26-22+
InChIKeyHHKWIKYKNOCBNG-XTCLZLMSSA-N
XLogP3.10
TPSA146.60 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 53.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 166938112
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
4-[4-amino-3-[4-(2-fluoro-3-methoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexane-1,2-diol
CID 154646319
N-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]prop-2-enamide
CID 144501617
2-amino-4-methylpentanal;4-N-[4-(methylamino)cyclohexyl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 145124708
4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 170070694
N-[[4-[4-amino-6-[(4-hydroxycyclohexyl)amino]pyrimidine-5-carboximidoyl]phenyl]methyl]-2-methoxybenzamide;ethane;methanamine
CID 145275163
N-[2-amino-4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]pentanamide
CID 145124779
4-N-[1-(2,3,4,5,6-pentafluorophenyl)sulfonylpiperidin-3-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 155578351

Frequently Asked Questions

What is the IUPAC name of 4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol?
The IUPAC name of 4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol (CID 155003496) is 4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol.
What is the SMILES notation for 4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol?
The canonical SMILES for 4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol is [H]/N=C(\c1ccc(Oc2cccc(OC)c2F)cc1)c1c(N)ncnc1NC1CCC(O)C(O)C1.
What is the InChIKey of 4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol?
The InChIKey is HHKWIKYKNOCBNG-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H26FN5O4/c1-33-18-3-2-4-19(21(18)25)34-15-8-5-13(6-9-15)22(26)20-23(27)28-12-29-24(20)30-14-7-10-16(31)17(32)11-14/h2-6,8-9,12,14,16-17,26,31-32H,7,10-11H2,1H3,(H3,27,28,29,30)/b26-22+.
What are the key properties of 4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol?
4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol has a molecular weight of 467.50 g/mol, XLogP of 3.10, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol is sourced from PubChem (CID 155003496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).