8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine

C49H36FN5 — CID 129308545

IUPAC8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine
SMILES[H]/N=C/c1c(Nc2ccccc2)ncc2c1C(C)(C)c1ccc(-c3ccc(-c4cc(-c5ccc(F)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc1-2
InChIInChI=1S/C49H36FN5/c1-49(2)43-26-23-37(27-40(43)42-30-52-48(41(29-51)46(42)49)53-39-11-7-4-8-12-39)33-13-17-34(18-14-33)44-28-45(35-21-24-38(50)25-22-35)55-47(54-44)36-19-15-32(16-20-36)31-9-5-3-6-10-31/h3-30,51H,1-2H3,(H,52,53)/b51-29+
InChIKeyMDGJHWCRIZUEBF-CHUAQYSMSA-N
MW713.86 g/mol
LogP12.39
Rot. Bonds8

About 8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine

8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine (PubChem CID 129308545) has the molecular formula C49H36FN5 and a molecular weight of 713.86 g/mol. Its IUPAC name is 8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine.

Molecular Properties

Compound Name8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine
PubChem CID129308545
Molecular FormulaC49H36FN5
Molecular Weight713.86 g/mol
Exact Mass713.30
IUPAC Name8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine
SMILES[H]/N=C/c1c(Nc2ccccc2)ncc2c1C(C)(C)c1ccc(-c3ccc(-c4cc(-c5ccc(F)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc1-2
InChIInChI=1S/C49H36FN5/c1-49(2)43-26-23-37(27-40(43)42-30-52-48(41(29-51)46(42)49)53-39-11-7-4-8-12-39)33-13-17-34(18-14-33)44-28-45(35-21-24-38(50)25-22-35)55-47(54-44)36-19-15-32(16-20-36)31-9-5-3-6-10-31/h3-30,51H,1-2H3,(H,52,53)/b51-29+
InChIKeyMDGJHWCRIZUEBF-CHUAQYSMSA-N
XLogP12.39
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.86
LogP ≤ 512.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine?
The IUPAC name of 8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine (CID 129308545) is 8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine.
What is the SMILES notation for 8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine?
The canonical SMILES for 8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine is [H]/N=C/c1c(Nc2ccccc2)ncc2c1C(C)(C)c1ccc(-c3ccc(-c4cc(-c5ccc(F)cc5)nc(-c5ccc(-c6ccccc6)cc5)n4)cc3)cc1-2.
What is the InChIKey of 8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine?
The InChIKey is MDGJHWCRIZUEBF-CHUAQYSMSA-N. The full InChI is InChI=1S/C49H36FN5/c1-49(2)43-26-23-37(27-40(43)42-30-52-48(41(29-51)46(42)49)53-39-11-7-4-8-12-39)33-13-17-34(18-14-33)44-28-45(35-21-24-38(50)25-22-35)55-47(54-44)36-19-15-32(16-20-36)31-9-5-3-6-10-31/h3-30,51H,1-2H3,(H,52,53)/b51-29+.
What are the key properties of 8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine?
8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine has a molecular weight of 713.86 g/mol, XLogP of 12.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[6-(4-fluorophenyl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-4-methanimidoyl-5,5-dimethyl-N-phenylindeno[1,2-c]pyridin-3-amine is sourced from PubChem (CID 129308545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).