(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

C35H40ClFN6O3 — CID 122606477

IUPAC(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C35H40ClFN6O3/c1-40(2)12-8-11-30(45)42-15-17-43(18-16-42)34-28-23-29(36)31(27-22-25(44)21-24-9-4-5-10-26(24)27)32(37)33(28)38-35(39-34)46-20-19-41-13-6-3-7-14-41/h4-5,8-11,21-23,44H,3,6-7,12-20H2,1-2H3/b11-8+
InChIKeyRFXQKTRPUBQDFC-DHZHZOJOSA-N
MW647.20 g/mol
LogP5.58
Rot. Bonds9

About (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 122606477) has the molecular formula C35H40ClFN6O3 and a molecular weight of 647.20 g/mol. Its IUPAC name is (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
PubChem CID122606477
Molecular FormulaC35H40ClFN6O3
Molecular Weight647.20 g/mol
Exact Mass646.28
IUPAC Name(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C35H40ClFN6O3/c1-40(2)12-8-11-30(45)42-15-17-43(18-16-42)34-28-23-29(36)31(27-22-25(44)21-24-9-4-5-10-26(24)27)32(37)33(28)38-35(39-34)46-20-19-41-13-6-3-7-14-41/h4-5,8-11,21-23,44H,3,6-7,12-20H2,1-2H3/b11-8+
InChIKeyRFXQKTRPUBQDFC-DHZHZOJOSA-N
XLogP5.58
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.20
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 122606477) is (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCN(c2nc(OCCN3CCCCC3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
The InChIKey is RFXQKTRPUBQDFC-DHZHZOJOSA-N. The full InChI is InChI=1S/C35H40ClFN6O3/c1-40(2)12-8-11-30(45)42-15-17-43(18-16-42)34-28-23-29(36)31(27-22-25(44)21-24-9-4-5-10-26(24)27)32(37)33(28)38-35(39-34)46-20-19-41-13-6-3-7-14-41/h4-5,8-11,21-23,44H,3,6-7,12-20H2,1-2H3/b11-8+.
What are the key properties of (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one?
(E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 647.20 g/mol, XLogP of 5.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-2-(2-piperidin-1-ylethoxy)quinazolin-4-yl]piperazin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 122606477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).