3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide

C47H57ClF2N8O12 — CID 166813886

IUPAC3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide
SMILESC/C=C\C(F)=C(/CO)c1c(Cl)cc2c(N3CCN(C(C)=O)CC3)nc(NCCC(=O)N(C)CCOCCOCCOCCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nc2c1F
InChIInChI=1S/C47H57ClF2N8O12/c1-4-5-36(49)34(28-59)40-35(48)27-33-42(41(40)50)53-47(54-43(33)57-14-12-56(13-15-57)29(2)60)51-11-10-39(62)55(3)16-17-66-18-19-67-20-21-68-22-23-69-24-25-70-30-6-7-31-32(26-30)46(65)58(45(31)64)37-8-9-38(61)52-44(37)63/h4-7,26-27,37,59H,8-25,28H2,1-3H3,(H,51,53,54)(H,52,61,63)/b5-4-,36-34-
InChIKeyWZUIINFOGVADAU-WIFYEPMLSA-N
MW999.47 g/mol
LogP3.15
Rot. Bonds25

About 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide

3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide (PubChem CID 166813886) has the molecular formula C47H57ClF2N8O12 and a molecular weight of 999.47 g/mol. Its IUPAC name is 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide
PubChem CID166813886
Molecular FormulaC47H57ClF2N8O12
Molecular Weight999.47 g/mol
Exact Mass998.38
IUPAC Name3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide
SMILESC/C=C\C(F)=C(/CO)c1c(Cl)cc2c(N3CCN(C(C)=O)CC3)nc(NCCC(=O)N(C)CCOCCOCCOCCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nc2c1F
InChIInChI=1S/C47H57ClF2N8O12/c1-4-5-36(49)34(28-59)40-35(48)27-33-42(41(40)50)53-47(54-43(33)57-14-12-56(13-15-57)29(2)60)51-11-10-39(62)55(3)16-17-66-18-19-67-20-21-68-22-23-69-24-25-70-30-6-7-31-32(26-30)46(65)58(45(31)64)37-8-9-38(61)52-44(37)63/h4-7,26-27,37,59H,8-25,28H2,1-3H3,(H,51,53,54)(H,52,61,63)/b5-4-,36-34-
InChIKeyWZUIINFOGVADAU-WIFYEPMLSA-N
XLogP3.15
TPSA231.60 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500999.47
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide?
The IUPAC name of 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide (CID 166813886) is 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide.
What is the SMILES notation for 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide?
The canonical SMILES for 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide is C/C=C\C(F)=C(/CO)c1c(Cl)cc2c(N3CCN(C(C)=O)CC3)nc(NCCC(=O)N(C)CCOCCOCCOCCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nc2c1F.
What is the InChIKey of 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide?
The InChIKey is WZUIINFOGVADAU-WIFYEPMLSA-N. The full InChI is InChI=1S/C47H57ClF2N8O12/c1-4-5-36(49)34(28-59)40-35(48)27-33-42(41(40)50)53-47(54-43(33)57-14-12-56(13-15-57)29(2)60)51-11-10-39(62)55(3)16-17-66-18-19-67-20-21-68-22-23-69-24-25-70-30-6-7-31-32(26-30)46(65)58(45(31)64)37-8-9-38(61)52-44(37)63/h4-7,26-27,37,59H,8-25,28H2,1-3H3,(H,51,53,54)(H,52,61,63)/b5-4-,36-34-.
What are the key properties of 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide?
3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide has a molecular weight of 999.47 g/mol, XLogP of 3.15, 25 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-[(2E,4Z)-3-fluoro-1-hydroxyhexa-2,4-dien-2-yl]quinazolin-2-yl]amino]-N-[2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylpropanamide is sourced from PubChem (CID 166813886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).