5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

C34H30ClN5O6 — CID 163322266

IUPAC5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccc5c(c4)OCCO5)cccc23)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C34H30ClN5O6/c1-34(18-41,19-42)40-16-24-10-27(35)30(12-29(24)45-17-22-9-21(13-36)14-37-15-22)46-33-26-4-2-3-25(32(26)38-20-39-33)23-5-6-28-31(11-23)44-8-7-43-28/h2-6,9-12,14-15,20,40-42H,7-8,16-19H2,1H3
InChIKeyPHMZZTDGCZKZPG-UHFFFAOYSA-N
MW640.10 g/mol
LogP5.19
Rot. Bonds11

About 5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 163322266) has the molecular formula C34H30ClN5O6 and a molecular weight of 640.10 g/mol. Its IUPAC name is 5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID163322266
Molecular FormulaC34H30ClN5O6
Molecular Weight640.10 g/mol
Exact Mass639.19
IUPAC Name5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccc5c(c4)OCCO5)cccc23)cc1OCc1cncc(C#N)c1
InChIInChI=1S/C34H30ClN5O6/c1-34(18-41,19-42)40-16-24-10-27(35)30(12-29(24)45-17-22-9-21(13-36)14-37-15-22)46-33-26-4-2-3-25(32(26)38-20-39-33)23-5-6-28-31(11-23)44-8-7-43-28/h2-6,9-12,14-15,20,40-42H,7-8,16-19H2,1H3
InChIKeyPHMZZTDGCZKZPG-UHFFFAOYSA-N
XLogP5.19
TPSA151.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500640.10
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile (CID 163322266) is 5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is CC(CO)(CO)NCc1cc(Cl)c(Oc2ncnc3c(-c4ccc5c(c4)OCCO5)cccc23)cc1OCc1cncc(C#N)c1.
What is the InChIKey of 5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is PHMZZTDGCZKZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClN5O6/c1-34(18-41,19-42)40-16-24-10-27(35)30(12-29(24)45-17-22-9-21(13-36)14-37-15-22)46-33-26-4-2-3-25(32(26)38-20-39-33)23-5-6-28-31(11-23)44-8-7-43-28/h2-6,9-12,14-15,20,40-42H,7-8,16-19H2,1H3.
What are the key properties of 5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 640.10 g/mol, XLogP of 5.19, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-5-[8-(2,3-dihydro-1,4-benzodioxin-6-yl)quinazolin-4-yl]oxy-2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 163322266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).