N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide

C41H41ClFN9O7 — CID 155777995

IUPACN-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C41H41ClFN9O7/c1-2-34(53)48-31-21-26-30(45-23-46-38(26)47-24-9-10-28(43)27(42)20-24)22-33(31)59-19-5-14-50-15-17-51(18-16-50)36(55)8-4-13-44-29-7-3-6-25-37(29)41(58)52(40(25)57)32-11-12-35(54)49-39(32)56/h2-3,6-7,9-10,20-23,32,44H,1,4-5,8,11-19H2,(H,48,53)(H,45,46,47)(H,49,54,56)
InChIKeyPTYUVGHJRRBMOG-UHFFFAOYSA-N
MW826.29 g/mol
LogP4.50
Rot. Bonds15

About N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 155777995) has the molecular formula C41H41ClFN9O7 and a molecular weight of 826.29 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
PubChem CID155777995
Molecular FormulaC41H41ClFN9O7
Molecular Weight826.29 g/mol
Exact Mass825.28
IUPAC NameN-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIInChI=1S/C41H41ClFN9O7/c1-2-34(53)48-31-21-26-30(45-23-46-38(26)47-24-9-10-28(43)27(42)20-24)22-33(31)59-19-5-14-50-15-17-51(18-16-50)36(55)8-4-13-44-29-7-3-6-25-37(29)41(58)52(40(25)57)32-11-12-35(54)49-39(32)56/h2-3,6-7,9-10,20-23,32,44H,1,4-5,8,11-19H2,(H,48,53)(H,45,46,47)(H,49,54,56)
InChIKeyPTYUVGHJRRBMOG-UHFFFAOYSA-N
XLogP4.50
TPSA195.27 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.29
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (CID 155777995) is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCN(C(=O)CCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1.
What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?
The InChIKey is PTYUVGHJRRBMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41ClFN9O7/c1-2-34(53)48-31-21-26-30(45-23-46-38(26)47-24-9-10-28(43)27(42)20-24)22-33(31)59-19-5-14-50-15-17-51(18-16-50)36(55)8-4-13-44-29-7-3-6-25-37(29)41(58)52(40(25)57)32-11-12-35(54)49-39(32)56/h2-3,6-7,9-10,20-23,32,44H,1,4-5,8,11-19H2,(H,48,53)(H,45,46,47)(H,49,54,56).
What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?
N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 826.29 g/mol, XLogP of 4.50, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]butanoyl]piperazin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 155777995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).