4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane

C38H37FN4OS — CID 143177702

IUPAC4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane
SMILESCC.COc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccccc3CF)nc3ccccc23)cc1
InChIInChI=1S/C36H31FN4OS.C2H6/c1-42-30-21-19-29(20-22-30)41(25-26-11-3-2-4-12-26)35-31-15-7-8-16-32(31)39-36(40-35)38-24-28-14-6-10-18-34(28)43-33-17-9-5-13-27(33)23-37;1-2/h2-22H,23-25H2,1H3,(H,38,39,40);1-2H3
InChIKeyQONIONVNIVXFMN-UHFFFAOYSA-N
MW616.81 g/mol
LogP10.24
Rot. Bonds11

About 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane

4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane (PubChem CID 143177702) has the molecular formula C38H37FN4OS and a molecular weight of 616.81 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane.

Molecular Properties

Compound Name4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane
PubChem CID143177702
Molecular FormulaC38H37FN4OS
Molecular Weight616.81 g/mol
Exact Mass616.27
IUPAC Name4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane
SMILESCC.COc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccccc3CF)nc3ccccc23)cc1
InChIInChI=1S/C36H31FN4OS.C2H6/c1-42-30-21-19-29(20-22-30)41(25-26-11-3-2-4-12-26)35-31-15-7-8-16-32(31)39-36(40-35)38-24-28-14-6-10-18-34(28)43-33-17-9-5-13-27(33)23-37;1-2/h2-22H,23-25H2,1H3,(H,38,39,40);1-2H3
InChIKeyQONIONVNIVXFMN-UHFFFAOYSA-N
XLogP10.24
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 510.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane?
The IUPAC name of 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane (CID 143177702) is 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane.
What is the SMILES notation for 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane?
The canonical SMILES for 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane is CC.COc1ccc(N(Cc2ccccc2)c2nc(NCc3ccccc3Sc3ccccc3CF)nc3ccccc23)cc1.
What is the InChIKey of 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane?
The InChIKey is QONIONVNIVXFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN4OS.C2H6/c1-42-30-21-19-29(20-22-30)41(25-26-11-3-2-4-12-26)35-31-15-7-8-16-32(31)39-36(40-35)38-24-28-14-6-10-18-34(28)43-33-17-9-5-13-27(33)23-37;1-2/h2-22H,23-25H2,1H3,(H,38,39,40);1-2H3.
What are the key properties of 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane?
4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane has a molecular weight of 616.81 g/mol, XLogP of 10.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-[[2-[2-(fluoromethyl)phenyl]sulfanylphenyl]methyl]-4-N-(4-methoxyphenyl)quinazoline-2,4-diamine;ethane is sourced from PubChem (CID 143177702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).