6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

C31H31N5O2 — CID 22609787

IUPAC6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESCN1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6ccccc6)cc5)c4c3)o2)CC1
InChIInChI=1S/C31H31N5O2/c1-35-15-17-36(18-16-35)20-27-12-14-30(38-27)24-7-13-29-28(19-24)31(33-22-32-29)34-25-8-10-26(11-9-25)37-21-23-5-3-2-4-6-23/h2-14,19,22H,15-18,20-21H2,1H3,(H,32,33,34)
InChIKeyZBPYXLDIAWFMKL-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.96
Rot. Bonds8

About 6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine

6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (PubChem CID 22609787) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is 6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
PubChem CID22609787
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC Name6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
SMILESCN1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6ccccc6)cc5)c4c3)o2)CC1
InChIInChI=1S/C31H31N5O2/c1-35-15-17-36(18-16-35)20-27-12-14-30(38-27)24-7-13-29-28(19-24)31(33-22-32-29)34-25-8-10-26(11-9-25)37-21-23-5-3-2-4-6-23/h2-14,19,22H,15-18,20-21H2,1H3,(H,32,33,34)
InChIKeyZBPYXLDIAWFMKL-UHFFFAOYSA-N
XLogP5.96
TPSA66.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The IUPAC name of 6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine (CID 22609787) is 6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine.
What is the SMILES notation for 6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The canonical SMILES for 6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is CN1CCN(Cc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6ccccc6)cc5)c4c3)o2)CC1.
What is the InChIKey of 6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
The InChIKey is ZBPYXLDIAWFMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-35-15-17-36(18-16-35)20-27-12-14-30(38-27)24-7-13-29-28(19-24)31(33-22-32-29)34-25-8-10-26(11-9-25)37-21-23-5-3-2-4-6-23/h2-14,19,22H,15-18,20-21H2,1H3,(H,32,33,34).
What are the key properties of 6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine?
6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine has a molecular weight of 505.62 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]-N-(4-phenylmethoxyphenyl)quinazolin-4-amine is sourced from PubChem (CID 22609787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).