3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline

C44H55ClFN5O — CID 167201338

IUPAC3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1c(NCc2cc(OC)c(CN(C)CC3CCCCC3)cc2F)cccc1-c1cccc(-c2ccc(CNCC3CCC(C)(C)N3)cc2)c1Cl
InChIInChI=1S/C44H55ClFN5O/c1-44(2)21-20-35(50-44)27-48-25-30-16-18-32(19-17-30)36-12-8-14-38(43(36)45)37-13-9-15-41(39(37)24-47)49-26-33-23-42(52-4)34(22-40(33)46)29-51(3)28-31-10-6-5-7-11-31/h8-9,12-19,22-24,31,35,47-50H,5-7,10-11,20-21,25-29H2,1-4H3/b47-24+
InChIKeyOBFYHXAKCKGILS-NDNLFCSXSA-N
MW724.41 g/mol
LogP10.06
Rot. Bonds15

About 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline

3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline (PubChem CID 167201338) has the molecular formula C44H55ClFN5O and a molecular weight of 724.41 g/mol. Its IUPAC name is 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline.

Molecular Properties

Compound Name3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline
PubChem CID167201338
Molecular FormulaC44H55ClFN5O
Molecular Weight724.41 g/mol
Exact Mass723.41
IUPAC Name3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline
SMILES[H]/N=C/c1c(NCc2cc(OC)c(CN(C)CC3CCCCC3)cc2F)cccc1-c1cccc(-c2ccc(CNCC3CCC(C)(C)N3)cc2)c1Cl
InChIInChI=1S/C44H55ClFN5O/c1-44(2)21-20-35(50-44)27-48-25-30-16-18-32(19-17-30)36-12-8-14-38(43(36)45)37-13-9-15-41(39(37)24-47)49-26-33-23-42(52-4)34(22-40(33)46)29-51(3)28-31-10-6-5-7-11-31/h8-9,12-19,22-24,31,35,47-50H,5-7,10-11,20-21,25-29H2,1-4H3/b47-24+
InChIKeyOBFYHXAKCKGILS-NDNLFCSXSA-N
XLogP10.06
TPSA72.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.41
LogP ≤ 510.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline?
The IUPAC name of 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline (CID 167201338) is 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline.
What is the SMILES notation for 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline?
The canonical SMILES for 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline is [H]/N=C/c1c(NCc2cc(OC)c(CN(C)CC3CCCCC3)cc2F)cccc1-c1cccc(-c2ccc(CNCC3CCC(C)(C)N3)cc2)c1Cl.
What is the InChIKey of 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline?
The InChIKey is OBFYHXAKCKGILS-NDNLFCSXSA-N. The full InChI is InChI=1S/C44H55ClFN5O/c1-44(2)21-20-35(50-44)27-48-25-30-16-18-32(19-17-30)36-12-8-14-38(43(36)45)37-13-9-15-41(39(37)24-47)49-26-33-23-42(52-4)34(22-40(33)46)29-51(3)28-31-10-6-5-7-11-31/h8-9,12-19,22-24,31,35,47-50H,5-7,10-11,20-21,25-29H2,1-4H3/b47-24+.
What are the key properties of 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline?
3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline has a molecular weight of 724.41 g/mol, XLogP of 10.06, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-3-[4-[[(5,5-dimethylpyrrolidin-2-yl)methylamino]methyl]phenyl]phenyl]-N-[[4-[[cyclohexylmethyl(methyl)amino]methyl]-2-fluoro-5-methoxyphenyl]methyl]-2-methanimidoylaniline is sourced from PubChem (CID 167201338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).