N-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane

C32H29N5O2 — CID 161345385

IUPACN-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane
SMILESC.O=C(COc1ccccc1-c1nc(Nc2ccc3c(c2)C=NC3)c2ccccc2n1)NCc1ccccc1
InChIInChI=1S/C31H25N5O2.CH4/c37-29(33-17-21-8-2-1-3-9-21)20-38-28-13-7-5-11-26(28)31-35-27-12-6-4-10-25(27)30(36-31)34-24-15-14-22-18-32-19-23(22)16-24;/h1-16,19H,17-18,20H2,(H,33,37)(H,34,35,36);1H4
InChIKeyVNFKGDFSNZSFDL-UHFFFAOYSA-N
MW515.62 g/mol
LogP6.30
Rot. Bonds8

About N-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane

N-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane (PubChem CID 161345385) has the molecular formula C32H29N5O2 and a molecular weight of 515.62 g/mol. Its IUPAC name is N-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane.

Molecular Properties

Compound NameN-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane
PubChem CID161345385
Molecular FormulaC32H29N5O2
Molecular Weight515.62 g/mol
Exact Mass515.23
IUPAC NameN-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane
SMILESC.O=C(COc1ccccc1-c1nc(Nc2ccc3c(c2)C=NC3)c2ccccc2n1)NCc1ccccc1
InChIInChI=1S/C31H25N5O2.CH4/c37-29(33-17-21-8-2-1-3-9-21)20-38-28-13-7-5-11-26(28)31-35-27-12-6-4-10-25(27)30(36-31)34-24-15-14-22-18-32-19-23(22)16-24;/h1-16,19H,17-18,20H2,(H,33,37)(H,34,35,36);1H4
InChIKeyVNFKGDFSNZSFDL-UHFFFAOYSA-N
XLogP6.30
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenol
CID 164969444
1-(benzylamino)-2-[2-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]ethanol
CID 90763693
N-benzyl-2-[[2-[2-[2-(benzylamino)-2-oxoethoxy]phenyl]quinazolin-4-yl]-(1H-indazol-5-yl)amino]acetamide;methane
CID 158640991
2-[2-(2-amino-1,3-thiazol-4-yl)phenoxy]-N-benzylacetamide
CID 28857665
N-benzyl-2-[2-[(4-fluorophenyl)methylamino]-2-oxoethoxy]benzamide
CID 7981561
N-benzyl-2-(5-fluoro-2-methylphenoxy)acetamide
CID 102975403
2-(2-fluorophenoxy)-N-[(4-fluorophenyl)methyl]acetamide
CID 7700855
N-benzyl-2-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 20939884
N-[3-[6-(cyclopropylmethoxy)-4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenyl]butanamide
CID 157346786
2-(4-fluorophenyl)-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 161474659
ethyl 4-[2-(benzylamino)-2-oxoethoxy]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 46298865
2-(2-chlorophenoxy)-N-[(4-fluorophenyl)methyl]acetamide
CID 2631895

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane?
The IUPAC name of N-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane (CID 161345385) is N-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane.
What is the SMILES notation for N-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane?
The canonical SMILES for N-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane is C.O=C(COc1ccccc1-c1nc(Nc2ccc3c(c2)C=NC3)c2ccccc2n1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane?
The InChIKey is VNFKGDFSNZSFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O2.CH4/c37-29(33-17-21-8-2-1-3-9-21)20-38-28-13-7-5-11-26(28)31-35-27-12-6-4-10-25(27)30(36-31)34-24-15-14-22-18-32-19-23(22)16-24;/h1-16,19H,17-18,20H2,(H,33,37)(H,34,35,36);1H4.
What are the key properties of N-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane?
N-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane has a molecular weight of 515.62 g/mol, XLogP of 6.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenoxy]acetamide;methane is sourced from PubChem (CID 161345385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).