(Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline

C44H57N11O6S — CID 171794768

IUPAC(Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline
SMILESC=N/C=C(/C=O)SCNc1cc(N2CCN(CCCC(=O)N3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC(=O)C4)C5=O)CC3)CC2)nc(C)n1.C=O.CNc1ccccc1
InChIInChI=1S/C36H46N10O5S.C7H9N.CH2O/c1-25-39-31(38-24-52-29(23-47)21-37-2)20-32(40-25)44-12-10-42(11-13-44)9-3-4-35(50)45-16-14-43(15-17-45)27-5-7-30-26(18-27)22-46(36(30)51)28-6-8-33(48)41-34(49)19-28;1-8-7-5-3-2-4-6-7;1-2/h5,7,18,20-21,23,28H,2-4,6,8-17,19,22,24H2,1H3,(H,38,39,40)(H,41,48,49);2-6,8H,1H3;1H2/b29-21-;;
InChIKeyZIZBOJLJAQLTJZ-USEJAGJZSA-N
MW868.08 g/mol
LogP3.57
Rot. Bonds14

About (Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline

(Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline (PubChem CID 171794768) has the molecular formula C44H57N11O6S and a molecular weight of 868.08 g/mol. Its IUPAC name is (Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline.

Molecular Properties

Compound Name(Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline
PubChem CID171794768
Molecular FormulaC44H57N11O6S
Molecular Weight868.08 g/mol
Exact Mass867.42
IUPAC Name(Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline
SMILESC=N/C=C(/C=O)SCNc1cc(N2CCN(CCCC(=O)N3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC(=O)C4)C5=O)CC3)CC2)nc(C)n1.C=O.CNc1ccccc1
InChIInChI=1S/C36H46N10O5S.C7H9N.CH2O/c1-25-39-31(38-24-52-29(23-47)21-37-2)20-32(40-25)44-12-10-42(11-13-44)9-3-4-35(50)45-16-14-43(15-17-45)27-5-7-30-26(18-27)22-46(36(30)51)28-6-8-33(48)41-34(49)19-28;1-8-7-5-3-2-4-6-7;1-2/h5,7,18,20-21,23,28H,2-4,6,8-17,19,22,24H2,1H3,(H,38,39,40)(H,41,48,49);2-6,8H,1H3;1H2/b29-21-;;
InChIKeyZIZBOJLJAQLTJZ-USEJAGJZSA-N
XLogP3.57
TPSA192.85 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.08
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline?
The IUPAC name of (Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline (CID 171794768) is (Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline.
What is the SMILES notation for (Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline?
The canonical SMILES for (Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline is C=N/C=C(/C=O)SCNc1cc(N2CCN(CCCC(=O)N3CCN(c4ccc5c(c4)CN(C4CCC(=O)NC(=O)C4)C5=O)CC3)CC2)nc(C)n1.C=O.CNc1ccccc1.
What is the InChIKey of (Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline?
The InChIKey is ZIZBOJLJAQLTJZ-USEJAGJZSA-N. The full InChI is InChI=1S/C36H46N10O5S.C7H9N.CH2O/c1-25-39-31(38-24-52-29(23-47)21-37-2)20-32(40-25)44-12-10-42(11-13-44)9-3-4-35(50)45-16-14-43(15-17-45)27-5-7-30-26(18-27)22-46(36(30)51)28-6-8-33(48)41-34(49)19-28;1-8-7-5-3-2-4-6-7;1-2/h5,7,18,20-21,23,28H,2-4,6,8-17,19,22,24H2,1H3,(H,38,39,40)(H,41,48,49);2-6,8H,1H3;1H2/b29-21-;;.
What are the key properties of (Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline?
(Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline has a molecular weight of 868.08 g/mol, XLogP of 3.57, 14 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[[6-[4-[4-[4-[2-(2,7-dioxoazepan-4-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]-4-oxobutyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]methylsulfanyl]-3-(methylideneamino)prop-2-enal;formaldehyde;N-methylaniline is sourced from PubChem (CID 171794768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).