N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide

C45H55ClN10O9S — CID 138991783

IUPACN-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide
SMILESCOc1cc(N2CCN(CCOCCOCCNC(=O)CNc3cccc4c3C(=O)N(C3CCCNC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C45H55ClN10O9S/c1-29(2)66(61,62)38-12-5-4-9-34(38)51-41-32(46)27-50-45(53-41)52-33-14-13-30(26-37(33)63-3)55-19-17-54(18-20-55)21-23-65-25-24-64-22-16-47-39(57)28-49-35-10-6-8-31-40(35)44(60)56(43(31)59)36-11-7-15-48-42(36)58/h4-6,8-10,12-14,26-27,29,36,49H,7,11,15-25,28H2,1-3H3,(H,47,57)(H,48,58)(H2,50,51,52,53)
InChIKeyJVBGYTWMZKXATO-UHFFFAOYSA-N
MW947.52 g/mol
LogP4.07
Rot. Bonds21

About N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide

N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide (PubChem CID 138991783) has the molecular formula C45H55ClN10O9S and a molecular weight of 947.52 g/mol. Its IUPAC name is N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide
PubChem CID138991783
Molecular FormulaC45H55ClN10O9S
Molecular Weight947.52 g/mol
Exact Mass946.36
IUPAC NameN-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide
SMILESCOc1cc(N2CCN(CCOCCOCCNC(=O)CNc3cccc4c3C(=O)N(C3CCCNC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIInChI=1S/C45H55ClN10O9S/c1-29(2)66(61,62)38-12-5-4-9-34(38)51-41-32(46)27-50-45(53-41)52-33-14-13-30(26-37(33)63-3)55-19-17-54(18-20-55)21-23-65-25-24-64-22-16-47-39(57)28-49-35-10-6-8-31-40(35)44(60)56(43(31)59)36-11-7-15-48-42(36)58/h4-6,8-10,12-14,26-27,29,36,49H,7,11,15-25,28H2,1-3H3,(H,47,57)(H,48,58)(H2,50,51,52,53)
InChIKeyJVBGYTWMZKXATO-UHFFFAOYSA-N
XLogP4.07
TPSA225.76 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.52
LogP ≤ 54.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide?
The IUPAC name of N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide (CID 138991783) is N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide.
What is the SMILES notation for N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide?
The canonical SMILES for N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide is COc1cc(N2CCN(CCOCCOCCNC(=O)CNc3cccc4c3C(=O)N(C3CCCNC3=O)C4=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1.
What is the InChIKey of N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide?
The InChIKey is JVBGYTWMZKXATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55ClN10O9S/c1-29(2)66(61,62)38-12-5-4-9-34(38)51-41-32(46)27-50-45(53-41)52-33-14-13-30(26-37(33)63-3)55-19-17-54(18-20-55)21-23-65-25-24-64-22-16-47-39(57)28-49-35-10-6-8-31-40(35)44(60)56(43(31)59)36-11-7-15-48-42(36)58/h4-6,8-10,12-14,26-27,29,36,49H,7,11,15-25,28H2,1-3H3,(H,47,57)(H,48,58)(H2,50,51,52,53).
What are the key properties of N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide?
N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide has a molecular weight of 947.52 g/mol, XLogP of 4.07, 21 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]-2-[[1,3-dioxo-2-(2-oxopiperidin-3-yl)isoindol-4-yl]amino]acetamide is sourced from PubChem (CID 138991783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).