5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine

C27H32FN7O — CID 166938112

IUPAC5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(Oc2ccccc2F)cc1)c1c(N)ncnc1NC1CCN(C2CCNCC2)CC1
InChIInChI=1S/C27H32FN7O/c28-22-3-1-2-4-23(22)36-21-7-5-18(6-8-21)25(29)24-26(30)32-17-33-27(24)34-19-11-15-35(16-12-19)20-9-13-31-14-10-20/h1-8,17,19-20,29,31H,9-16H2,(H3,30,32,33,34)/b29-25+
InChIKeyJSMUVTSNCGYUQF-XLVZBRSZSA-N
MW489.60 g/mol
LogP4.03
Rot. Bonds7

About 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine

5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine (PubChem CID 166938112) has the molecular formula C27H32FN7O and a molecular weight of 489.60 g/mol. Its IUPAC name is 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine
PubChem CID166938112
Molecular FormulaC27H32FN7O
Molecular Weight489.60 g/mol
Exact Mass489.27
IUPAC Name5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(Oc2ccccc2F)cc1)c1c(N)ncnc1NC1CCN(C2CCNCC2)CC1
InChIInChI=1S/C27H32FN7O/c28-22-3-1-2-4-23(22)36-21-7-5-18(6-8-21)25(29)24-26(30)32-17-33-27(24)34-19-11-15-35(16-12-19)20-9-13-31-14-10-20/h1-8,17,19-20,29,31H,9-16H2,(H3,30,32,33,34)/b29-25+
InChIKeyJSMUVTSNCGYUQF-XLVZBRSZSA-N
XLogP4.03
TPSA112.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
4-N-[1-(azetidin-3-ylmethyl)piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine;ethane
CID 167480287
ethane;fluorobenzene;5-(4-phenoxybenzenecarboximidoyl)-4-N-[1-[[1-(pyrrolidin-3-ylmethyl)azetidin-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 167480001
5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
CID 142350293
5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine
CID 156857427
5-[4-(4-methoxyphenoxy)benzenecarboximidoyl]-4-N-piperidin-3-ylpyrimidine-4,6-diamine
CID 145184698
4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol
CID 155003496
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973
2-(1-adamantyl)-1-[3-[4-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]azetidin-1-yl]ethanone
CID 166940793
2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol
CID 156857285

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine (CID 166938112) is 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine is [H]/N=C(\c1ccc(Oc2ccccc2F)cc1)c1c(N)ncnc1NC1CCN(C2CCNCC2)CC1.
What is the InChIKey of 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine?
The InChIKey is JSMUVTSNCGYUQF-XLVZBRSZSA-N. The full InChI is InChI=1S/C27H32FN7O/c28-22-3-1-2-4-23(22)36-21-7-5-18(6-8-21)25(29)24-26(30)32-17-33-27(24)34-19-11-15-35(16-12-19)20-9-13-31-14-10-20/h1-8,17,19-20,29,31H,9-16H2,(H3,30,32,33,34)/b29-25+.
What are the key properties of 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine?
5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine has a molecular weight of 489.60 g/mol, XLogP of 4.03, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 166938112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).