3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile

C52H48Cl2N6O8 — CID 171364373

IUPAC3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile
SMILESCc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC[C@@H](O)CO)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNC[C@@H](O)CO)cc3Cl)ncnc12
InChIInChI=1S/C52H48Cl2N6O8/c1-32-37(30-67-49-18-47(65-28-35-8-2-6-33(14-35)20-55)38(16-45(49)53)22-57-24-40(63)26-61)10-4-11-42(32)43-12-5-13-44-51(43)59-31-60-52(44)68-50-19-48(66-29-36-9-3-7-34(15-36)21-56)39(17-46(50)54)23-58-25-41(64)27-62/h2-19,31,40-41,57-58,61-64H,22-30H2,1H3/t40-,41-/m1/s1
InChIKeyBOHITRLPZRFUBM-GYOJGHLZSA-N
MW955.90 g/mol
LogP8.07
Rot. Bonds22

About 3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile

3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile (PubChem CID 171364373) has the molecular formula C52H48Cl2N6O8 and a molecular weight of 955.90 g/mol. Its IUPAC name is 3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile
PubChem CID171364373
Molecular FormulaC52H48Cl2N6O8
Molecular Weight955.90 g/mol
Exact Mass954.29
IUPAC Name3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile
SMILESCc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC[C@@H](O)CO)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNC[C@@H](O)CO)cc3Cl)ncnc12
InChIInChI=1S/C52H48Cl2N6O8/c1-32-37(30-67-49-18-47(65-28-35-8-2-6-33(14-35)20-55)38(16-45(49)53)22-57-24-40(63)26-61)10-4-11-42(32)43-12-5-13-44-51(43)59-31-60-52(44)68-50-19-48(66-29-36-9-3-7-34(15-36)21-56)39(17-46(50)54)23-58-25-41(64)27-62/h2-19,31,40-41,57-58,61-64H,22-30H2,1H3/t40-,41-/m1/s1
InChIKeyBOHITRLPZRFUBM-GYOJGHLZSA-N
XLogP8.07
TPSA215.26 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds22
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500955.90
LogP ≤ 58.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile (CID 171364373) is 3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile is Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CNC[C@@H](O)CO)cc2Cl)cccc1-c1cccc2c(Oc3cc(OCc4cccc(C#N)c4)c(CNC[C@@H](O)CO)cc3Cl)ncnc12.
What is the InChIKey of 3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile?
The InChIKey is BOHITRLPZRFUBM-GYOJGHLZSA-N. The full InChI is InChI=1S/C52H48Cl2N6O8/c1-32-37(30-67-49-18-47(65-28-35-8-2-6-33(14-35)20-55)38(16-45(49)53)22-57-24-40(63)26-61)10-4-11-42(32)43-12-5-13-44-51(43)59-31-60-52(44)68-50-19-48(66-29-36-9-3-7-34(15-36)21-56)39(17-46(50)54)23-58-25-41(64)27-62/h2-19,31,40-41,57-58,61-64H,22-30H2,1H3/t40-,41-/m1/s1.
What are the key properties of 3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile?
3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile has a molecular weight of 955.90 g/mol, XLogP of 8.07, 22 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-5-[[3-[4-[2-chloro-5-[(3-cyanophenyl)methoxy]-4-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]quinazolin-8-yl]-2-methylphenyl]methoxy]-2-[[[(2R)-2,3-dihydroxypropyl]amino]methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 171364373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).