3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile

C32H27ClN4O4 — CID 156771147

IUPAC3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CNC(CO)CO)c1
InChIInChI=1S/C32H27ClN4O4/c33-28-13-24(16-35-25(17-38)18-39)29(40-19-22-7-4-6-21(12-22)15-34)14-30(28)41-32-27-11-5-10-26(31(27)36-20-37-32)23-8-2-1-3-9-23/h1-14,20,25,35,38-39H,16-19H2
InChIKeyQGMRAIWYRIPICN-UHFFFAOYSA-N
MW567.05 g/mol
LogP5.64
Rot. Bonds11

About 3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile

3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile (PubChem CID 156771147) has the molecular formula C32H27ClN4O4 and a molecular weight of 567.05 g/mol. Its IUPAC name is 3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile
PubChem CID156771147
Molecular FormulaC32H27ClN4O4
Molecular Weight567.05 g/mol
Exact Mass566.17
IUPAC Name3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile
SMILESN#Cc1cccc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CNC(CO)CO)c1
InChIInChI=1S/C32H27ClN4O4/c33-28-13-24(16-35-25(17-38)18-39)29(40-19-22-7-4-6-21(12-22)15-34)14-30(28)41-32-27-11-5-10-26(31(27)36-20-37-32)23-8-2-1-3-9-23/h1-14,20,25,35,38-39H,16-19H2
InChIKeyQGMRAIWYRIPICN-UHFFFAOYSA-N
XLogP5.64
TPSA120.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.05
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile (CID 156771147) is 3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile is N#Cc1cccc(COc2cc(Oc3ncnc4c(-c5ccccc5)cccc34)c(Cl)cc2CNC(CO)CO)c1.
What is the InChIKey of 3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile?
The InChIKey is QGMRAIWYRIPICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27ClN4O4/c33-28-13-24(16-35-25(17-38)18-39)29(40-19-22-7-4-6-21(12-22)15-34)14-30(28)41-32-27-11-5-10-26(31(27)36-20-37-32)23-8-2-1-3-9-23/h1-14,20,25,35,38-39H,16-19H2.
What are the key properties of 3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile?
3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile has a molecular weight of 567.05 g/mol, XLogP of 5.64, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-(8-phenylquinazolin-4-yl)oxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 156771147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).