1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

C30H32ClFN6O2 — CID 118019087

IUPAC1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N(C)CCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C30H32ClFN6O2/c1-5-25(40)37-12-14-38(15-13-37)29-23-18-24(31)26(22-17-20(39)16-19-8-6-7-9-21(19)22)27(32)28(23)33-30(34-29)36(4)11-10-35(2)3/h5-9,16-18,39H,1,10-15H2,2-4H3
InChIKeyQDBNFRCUYRSZRX-UHFFFAOYSA-N
MW563.08 g/mol
LogP4.78
Rot. Bonds7

About 1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 118019087) has the molecular formula C30H32ClFN6O2 and a molecular weight of 563.08 g/mol. Its IUPAC name is 1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID118019087
Molecular FormulaC30H32ClFN6O2
Molecular Weight563.08 g/mol
Exact Mass562.23
IUPAC Name1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(N(C)CCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
InChIInChI=1S/C30H32ClFN6O2/c1-5-25(40)37-12-14-38(15-13-37)29-23-18-24(31)26(22-17-20(39)16-19-8-6-7-9-21(19)22)27(32)28(23)33-30(34-29)36(4)11-10-35(2)3/h5-9,16-18,39H,1,10-15H2,2-4H3
InChIKeyQDBNFRCUYRSZRX-UHFFFAOYSA-N
XLogP4.78
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.08
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 118019087) is 1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(N(C)CCN(C)C)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is QDBNFRCUYRSZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClFN6O2/c1-5-25(40)37-12-14-38(15-13-37)29-23-18-24(31)26(22-17-20(39)16-19-8-6-7-9-21(19)22)27(32)28(23)33-30(34-29)36(4)11-10-35(2)3/h5-9,16-18,39H,1,10-15H2,2-4H3.
What are the key properties of 1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 563.08 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-chloro-2-[2-(dimethylamino)ethyl-methylamino]-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 118019087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).