5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

C37H39ClN6O5 — CID 135156004

IUPAC5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1ccc2oc(N3CCN(C)CC3)nc2c1
InChIInChI=1S/C37H39ClN6O5/c1-24-28(4-3-5-31(24)27-6-7-34-33(14-27)42-37(49-34)44-10-8-43(2)9-11-44)23-48-36-15-35(47-22-26-12-25(16-39)17-40-18-26)29(13-32(36)38)19-41-30(20-45)21-46/h3-7,12-15,17-18,30,41,45-46H,8-11,19-23H2,1-2H3
InChIKeyZCNMMMGYQIGBBA-UHFFFAOYSA-N
MW683.21 g/mol
LogP5.08
Rot. Bonds13

About 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile

5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (PubChem CID 135156004) has the molecular formula C37H39ClN6O5 and a molecular weight of 683.21 g/mol. Its IUPAC name is 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
PubChem CID135156004
Molecular FormulaC37H39ClN6O5
Molecular Weight683.21 g/mol
Exact Mass682.27
IUPAC Name5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
SMILESCc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1ccc2oc(N3CCN(C)CC3)nc2c1
InChIInChI=1S/C37H39ClN6O5/c1-24-28(4-3-5-31(24)27-6-7-34-33(14-27)42-37(49-34)44-10-8-43(2)9-11-44)23-48-36-15-35(47-22-26-12-25(16-39)17-40-18-26)29(13-32(36)38)19-41-30(20-45)21-46/h3-7,12-15,17-18,30,41,45-46H,8-11,19-23H2,1-2H3
InChIKeyZCNMMMGYQIGBBA-UHFFFAOYSA-N
XLogP5.08
TPSA140.14 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.21
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

5-[[5-[[3-[2-[(2R,4S)-4-amino-2-methylpyrrolidin-1-yl]-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]-4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 146262136
5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(3-piperidin-1-ylpropoxy)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129020595
5-[[4-chloro-2-[[1,3-dihydroxypropan-2-yl(methyl)amino]methyl]-5-[[2-methyl-3-[2-[(2R,4S)-2-methyl-4-(methylamino)pyrrolidin-1-yl]-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 146262117
5-[[4-chloro-5-[[3-[2-chloro-3-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propoxy]phenyl]-2-methylphenyl]methoxy]-2-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 129019956
5-[[4-chloro-5-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(2-hydroxyethylamino)methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(2-hydroxyethylamino)methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 134230985
5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[3-[3-[3-(2,3-dihydroxypropylamino)propoxy]-2-methylphenyl]-2-methylphenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 129020338
3-[[2-chloro-3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[(1,3-dihydroxypropan-2-ylamino)methyl]phenoxy]methyl]-2-methylphenyl]phenoxy]methyl]pyrrolidine-1-carboxylic acid
CID 129031346
1-[[5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-[2-(4-methoxycarbonylcyclohexyl)-1,3-benzoxazol-5-yl]-2-methylphenyl]methoxy]phenyl]methyl]piperidine-2-carboxylic acid
CID 146257128
2-[[4-[[3-[3-(2-amino-2,3-dihydro-1H-inden-5-yl)-2-methylphenyl]-2-methylphenyl]methoxy]-5-chloro-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-3-hydroxypropanoic acid
CID 167160289
5-[[4-chloro-2-[(2-hydroxyethylamino)methyl]-5-[[2-methyl-3-[2-methyl-3-(1-pyrrolidin-1-yl-2,3-dihydro-1H-inden-5-yl)phenyl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile
CID 167160174
5-[[4-chloro-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[methyl-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]phenoxy]methyl]pyridine-3-carbonitrile
CID 155375230
methyl 3-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[(1-methoxy-5-methyl-1-oxohexan-3-yl)amino]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methylamino]-5-methylhexanoate
CID 134299047

Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile (CID 135156004) is 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is Cc1c(COc2cc(OCc3cncc(C#N)c3)c(CNC(CO)CO)cc2Cl)cccc1-c1ccc2oc(N3CCN(C)CC3)nc2c1.
What is the InChIKey of 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
The InChIKey is ZCNMMMGYQIGBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClN6O5/c1-24-28(4-3-5-31(24)27-6-7-34-33(14-27)42-37(49-34)44-10-8-43(2)9-11-44)23-48-36-15-35(47-22-26-12-25(16-39)17-40-18-26)29(13-32(36)38)19-41-30(20-45)21-46/h3-7,12-15,17-18,30,41,45-46H,8-11,19-23H2,1-2H3.
What are the key properties of 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile?
5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile has a molecular weight of 683.21 g/mol, XLogP of 5.08, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-[[2-methyl-3-[2-(4-methylpiperazin-1-yl)-1,3-benzoxazol-5-yl]phenyl]methoxy]phenoxy]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 135156004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).