5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine

C29H25FN6O — CID 144832418

IUPAC5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine
SMILES[H]/N=C(/c1c(N)ncnc1NC1CCc2ccccc2C1)n1ccc2cc(Oc3ccccc3)c(F)cc21
InChIInChI=1S/C29H25FN6O/c30-23-16-24-20(15-25(23)37-22-8-2-1-3-9-22)12-13-36(24)28(32)26-27(31)33-17-34-29(26)35-21-11-10-18-6-4-5-7-19(18)14-21/h1-9,12-13,15-17,21,32H,10-11,14H2,(H3,31,33,34,35)/b32-28-
InChIKeyVZBDVVKYJDZHBP-BLCKFSMSSA-N
MW492.56 g/mol
LogP5.79
Rot. Bonds5

About 5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine

5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine (PubChem CID 144832418) has the molecular formula C29H25FN6O and a molecular weight of 492.56 g/mol. Its IUPAC name is 5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine
PubChem CID144832418
Molecular FormulaC29H25FN6O
Molecular Weight492.56 g/mol
Exact Mass492.21
IUPAC Name5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine
SMILES[H]/N=C(/c1c(N)ncnc1NC1CCc2ccccc2C1)n1ccc2cc(Oc3ccccc3)c(F)cc21
InChIInChI=1S/C29H25FN6O/c30-23-16-24-20(15-25(23)37-22-8-2-1-3-9-22)12-13-36(24)28(32)26-27(31)33-17-34-29(26)35-21-11-10-18-6-4-5-7-19(18)14-21/h1-9,12-13,15-17,21,32H,10-11,14H2,(H3,31,33,34,35)/b32-28-
InChIKeyVZBDVVKYJDZHBP-BLCKFSMSSA-N
XLogP5.79
TPSA101.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2-fluorophenoxy)benzenecarboximidoyl]-4-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidine-4,6-diamine
CID 166938112
4-N-cyclohexyl-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 143074013
3-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidine-5-carboximidoyl]-5-fluorophenol
CID 144832497
4-N-(2,3-dihydro-1H-inden-2-yl)-5-[4-fluoro-3-(methylamino)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 144832479
5-ethyl-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine
CID 80822032
5-(4-phenoxybenzenecarboximidoyl)-4-N-piperidin-4-ylpyrimidine-4,6-diamine
CID 145124668
(E)-4-[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)pyrimidin-5-yl]-4-iminobut-2-en-1-ol
CID 144832490
4-[[6-amino-5-[4-(2-fluoro-3-methoxyphenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]cyclohexane-1,2-diol
CID 155003496
5-(2-fluoro-4-phenoxybenzenecarboximidoyl)-4-N-[1-(1-propan-2-ylpiperidin-4-yl)piperidin-4-yl]pyrimidine-4,6-diamine
CID 156857427
2-[4-[4-[[6-amino-5-(2-fluoro-4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]cyclohexyl]piperazin-1-yl]ethanol
CID 156857285
5-(6-phenoxypyridine-3-carboximidoyl)-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
CID 142350293
4-N-[1-[(1-methylpiperidin-4-yl)methyl]piperidin-4-yl]-5-(4-phenoxybenzenecarboximidoyl)pyrimidine-4,6-diamine
CID 167479973

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine?
The IUPAC name of 5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine (CID 144832418) is 5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine is [H]/N=C(/c1c(N)ncnc1NC1CCc2ccccc2C1)n1ccc2cc(Oc3ccccc3)c(F)cc21.
What is the InChIKey of 5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine?
The InChIKey is VZBDVVKYJDZHBP-BLCKFSMSSA-N. The full InChI is InChI=1S/C29H25FN6O/c30-23-16-24-20(15-25(23)37-22-8-2-1-3-9-22)12-13-36(24)28(32)26-27(31)33-17-34-29(26)35-21-11-10-18-6-4-5-7-19(18)14-21/h1-9,12-13,15-17,21,32H,10-11,14H2,(H3,31,33,34,35)/b32-28-.
What are the key properties of 5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine?
5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine has a molecular weight of 492.56 g/mol, XLogP of 5.79, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-5-phenoxyindole-1-carboximidoyl)-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 144832418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).